Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:13 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 35 11 1860 815 145 Max 62 36 12 1863 832 147 Sum 4409 2561 807 133955 59275 10531 bravais-lattice index = 14 lattice parameter (alat) = 13.1020 a.u. unit-cell volume = 1359.7639 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.102022 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.744470 celldm(5)= -0.341300 celldm(6)= 0.085770 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.085770 0.996315 0.000000 ) a(3) = ( -0.341300 -0.717842 0.606809 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.086087 0.460611 ) b(2) = ( 0.000000 1.003699 1.187355 ) b(3) = ( 0.000000 0.000000 1.647966 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Si 4.00 28.08550 Si( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 76 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2746609), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.5493219), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 -0.8239828), wk = 0.0069444 k( 5) = ( 0.0000000 0.1672831 0.1978925), wk = 0.0138889 k( 6) = ( 0.0000000 0.1672831 0.4725535), wk = 0.0138889 k( 7) = ( 0.0000000 0.1672831 0.7472144), wk = 0.0138889 k( 8) = ( 0.0000000 0.1672831 -0.6260903), wk = 0.0138889 k( 9) = ( 0.0000000 0.1672831 -0.3514294), wk = 0.0138889 k( 10) = ( 0.0000000 0.1672831 -0.0767684), wk = 0.0138889 k( 11) = ( 0.0000000 0.3345662 0.3957850), wk = 0.0138889 k( 12) = ( 0.0000000 0.3345662 0.6704460), wk = 0.0138889 k( 13) = ( 0.0000000 0.3345662 0.9451069), wk = 0.0138889 k( 14) = ( 0.0000000 0.3345662 -0.4281978), wk = 0.0138889 k( 15) = ( 0.0000000 0.3345662 -0.1535369), wk = 0.0138889 k( 16) = ( 0.0000000 0.3345662 0.1211241), wk = 0.0138889 k( 17) = ( 0.0000000 -0.5018493 -0.5936775), wk = 0.0069444 k( 18) = ( 0.0000000 -0.5018493 -0.3190166), wk = 0.0138889 k( 19) = ( 0.0000000 -0.5018493 -0.0443557), wk = 0.0138889 k( 20) = ( 0.0000000 -0.5018493 -1.4176604), wk = 0.0069444 k( 21) = ( 0.2500000 -0.0215218 0.1151526), wk = 0.0138889 k( 22) = ( 0.2500000 -0.0215218 0.3898136), wk = 0.0138889 k( 23) = ( 0.2500000 -0.0215218 0.6644745), wk = 0.0138889 k( 24) = ( 0.2500000 -0.0215218 -0.7088302), wk = 0.0138889 k( 25) = ( 0.2500000 -0.0215218 -0.4341692), wk = 0.0138889 k( 26) = ( 0.2500000 -0.0215218 -0.1595083), wk = 0.0138889 k( 27) = ( 0.2500000 0.1457613 0.3130452), wk = 0.0138889 k( 28) = ( 0.2500000 0.1457613 0.5877061), wk = 0.0138889 k( 29) = ( 0.2500000 0.1457613 0.8623670), wk = 0.0138889 k( 30) = ( 0.2500000 0.1457613 -0.5109377), wk = 0.0138889 k( 31) = ( 0.2500000 0.1457613 -0.2362767), wk = 0.0138889 k( 32) = ( 0.2500000 0.1457613 0.0383842), wk = 0.0138889 k( 33) = ( 0.2500000 0.3130444 0.5109377), wk = 0.0138889 k( 34) = ( 0.2500000 0.3130444 0.7855986), wk = 0.0138889 k( 35) = ( 0.2500000 0.3130444 1.0602595), wk = 0.0138889 k( 36) = ( 0.2500000 0.3130444 -0.3130452), wk = 0.0138889 k( 37) = ( 0.2500000 0.3130444 -0.0383842), wk = 0.0138889 k( 38) = ( 0.2500000 0.3130444 0.2362767), wk = 0.0138889 k( 39) = ( 0.2500000 -0.5233711 -0.4785249), wk = 0.0138889 k( 40) = ( 0.2500000 -0.5233711 -0.2038640), wk = 0.0138889 k( 41) = ( 0.2500000 -0.5233711 0.0707970), wk = 0.0138889 k( 42) = ( 0.2500000 -0.5233711 -1.3025077), wk = 0.0138889 k( 43) = ( 0.2500000 -0.5233711 -1.0278468), wk = 0.0138889 k( 44) = ( 0.2500000 -0.5233711 -0.7531858), wk = 0.0138889 k( 45) = ( 0.2500000 -0.3560880 -0.2806324), wk = 0.0138889 k( 46) = ( 0.2500000 -0.3560880 -0.0059715), wk = 0.0138889 k( 47) = ( 0.2500000 -0.3560880 0.2686895), wk = 0.0138889 k( 48) = ( 0.2500000 -0.3560880 -1.1046152), wk = 0.0138889 k( 49) = ( 0.2500000 -0.3560880 -0.8299543), wk = 0.0138889 k( 50) = ( 0.2500000 -0.3560880 -0.5552933), wk = 0.0138889 k( 51) = ( 0.2500000 -0.1888049 -0.0827399), wk = 0.0138889 k( 52) = ( 0.2500000 -0.1888049 0.1919211), wk = 0.0138889 k( 53) = ( 0.2500000 -0.1888049 0.4665820), wk = 0.0138889 k( 54) = ( 0.2500000 -0.1888049 -0.9067227), wk = 0.0138889 k( 55) = ( 0.2500000 -0.1888049 -0.6320618), wk = 0.0138889 k( 56) = ( 0.2500000 -0.1888049 -0.3574008), wk = 0.0138889 k( 57) = ( -0.5000000 0.0430436 -0.2303053), wk = 0.0069444 k( 58) = ( -0.5000000 0.0430436 0.0443557), wk = 0.0138889 k( 59) = ( -0.5000000 0.0430436 0.3190166), wk = 0.0138889 k( 60) = ( -0.5000000 0.0430436 -1.0542881), wk = 0.0069444 k( 61) = ( -0.5000000 0.2103267 -0.0324128), wk = 0.0138889 k( 62) = ( -0.5000000 0.2103267 0.2422482), wk = 0.0138889 k( 63) = ( -0.5000000 0.2103267 0.5169091), wk = 0.0138889 k( 64) = ( -0.5000000 0.2103267 -0.8563956), wk = 0.0138889 k( 65) = ( -0.5000000 0.2103267 -0.5817346), wk = 0.0138889 k( 66) = ( -0.5000000 0.2103267 -0.3070737), wk = 0.0138889 k( 67) = ( -0.5000000 0.3776098 0.1654798), wk = 0.0138889 k( 68) = ( -0.5000000 0.3776098 0.4401407), wk = 0.0138889 k( 69) = ( -0.5000000 0.3776098 0.7148016), wk = 0.0138889 k( 70) = ( -0.5000000 0.3776098 -0.6585031), wk = 0.0138889 k( 71) = ( -0.5000000 0.3776098 -0.3838421), wk = 0.0138889 k( 72) = ( -0.5000000 0.3776098 -0.1091812), wk = 0.0138889 k( 73) = ( -0.5000000 -0.4588058 -0.8239828), wk = 0.0069444 k( 74) = ( -0.5000000 -0.4588058 -0.5493219), wk = 0.0138889 k( 75) = ( -0.5000000 -0.4588058 -0.2746609), wk = 0.0138889 k( 76) = ( -0.5000000 -0.4588058 -1.6479656), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0138889 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0138889 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0138889 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0138889 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0138889 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0138889 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0138889 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0138889 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0138889 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0138889 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0138889 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0138889 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0138889 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0138889 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0069444 k( 21) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0138889 k( 22) = ( 0.2500000 0.0000000 0.1666667), wk = 0.0138889 k( 23) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0138889 k( 24) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0138889 k( 25) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0138889 k( 26) = ( 0.2500000 0.0000000 -0.1666667), wk = 0.0138889 k( 27) = ( 0.2500000 0.1666667 0.0000000), wk = 0.0138889 k( 28) = ( 0.2500000 0.1666667 0.1666667), wk = 0.0138889 k( 29) = ( 0.2500000 0.1666667 0.3333333), wk = 0.0138889 k( 30) = ( 0.2500000 0.1666667 -0.5000000), wk = 0.0138889 k( 31) = ( 0.2500000 0.1666667 -0.3333333), wk = 0.0138889 k( 32) = ( 0.2500000 0.1666667 -0.1666667), wk = 0.0138889 k( 33) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0138889 k( 34) = ( 0.2500000 0.3333333 0.1666667), wk = 0.0138889 k( 35) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0138889 k( 36) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0138889 k( 37) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0138889 k( 38) = ( 0.2500000 0.3333333 -0.1666667), wk = 0.0138889 k( 39) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0138889 k( 40) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0138889 k( 41) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0138889 k( 42) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0138889 k( 43) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0138889 k( 44) = ( 0.2500000 -0.5000000 -0.1666667), wk = 0.0138889 k( 45) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0138889 k( 46) = ( 0.2500000 -0.3333333 0.1666667), wk = 0.0138889 k( 47) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0138889 k( 48) = ( 0.2500000 -0.3333333 -0.5000000), wk = 0.0138889 k( 49) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0138889 k( 50) = ( 0.2500000 -0.3333333 -0.1666667), wk = 0.0138889 k( 51) = ( 0.2500000 -0.1666667 -0.0000000), wk = 0.0138889 k( 52) = ( 0.2500000 -0.1666667 0.1666667), wk = 0.0138889 k( 53) = ( 0.2500000 -0.1666667 0.3333333), wk = 0.0138889 k( 54) = ( 0.2500000 -0.1666667 -0.5000000), wk = 0.0138889 k( 55) = ( 0.2500000 -0.1666667 -0.3333333), wk = 0.0138889 k( 56) = ( 0.2500000 -0.1666667 -0.1666667), wk = 0.0138889 k( 57) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0069444 k( 58) = ( -0.5000000 0.0000000 0.1666667), wk = 0.0138889 k( 59) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0138889 k( 60) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0069444 k( 61) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0138889 k( 62) = ( -0.5000000 0.1666667 0.1666667), wk = 0.0138889 k( 63) = ( -0.5000000 0.1666667 0.3333333), wk = 0.0138889 k( 64) = ( -0.5000000 0.1666667 -0.5000000), wk = 0.0138889 k( 65) = ( -0.5000000 0.1666667 -0.3333333), wk = 0.0138889 k( 66) = ( -0.5000000 0.1666667 -0.1666667), wk = 0.0138889 k( 67) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0138889 k( 68) = ( -0.5000000 0.3333333 0.1666667), wk = 0.0138889 k( 69) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0138889 k( 70) = ( -0.5000000 0.3333333 -0.5000000), wk = 0.0138889 k( 71) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0138889 k( 72) = ( -0.5000000 0.3333333 -0.1666667), wk = 0.0138889 k( 73) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0069444 k( 74) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0138889 k( 75) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0138889 k( 76) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 133955 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 59275 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 220, 76) NL pseudopotentials 0.42 Mb ( 110, 248) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.01 Mb ( 1861) G-vector shells 0.01 Mb ( 1807) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 220, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.58 Mb ( 248, 2, 76) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 63.99779, renormalised to 64.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 19.2 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 54.5 secs total energy = -304.84607383 Ry Harris-Foulkes estimate = -307.11233280 Ry estimated scf accuracy < 3.19815257 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.00E-03, avg # of iterations = 3.0 total cpu time spent up to now is 89.4 secs total energy = -305.73225771 Ry Harris-Foulkes estimate = -306.97769798 Ry estimated scf accuracy < 2.49365488 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-03, avg # of iterations = 1.0 total cpu time spent up to now is 111.8 secs total energy = -305.69535684 Ry Harris-Foulkes estimate = -305.93079104 Ry estimated scf accuracy < 0.35812627 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 4.2 total cpu time spent up to now is 151.7 secs total energy = -306.24946805 Ry Harris-Foulkes estimate = -306.51845840 Ry estimated scf accuracy < 0.92044047 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 1.0 total cpu time spent up to now is 173.9 secs total energy = -306.16877226 Ry Harris-Foulkes estimate = -306.26958914 Ry estimated scf accuracy < 0.41094848 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-04, avg # of iterations = 2.0 total cpu time spent up to now is 201.3 secs total energy = -306.24339039 Ry Harris-Foulkes estimate = -306.24242630 Ry estimated scf accuracy < 0.03446938 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 4.2 total cpu time spent up to now is 228.3 secs total energy = -306.23262713 Ry Harris-Foulkes estimate = -306.24511153 Ry estimated scf accuracy < 0.03809013 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.39E-05, avg # of iterations = 2.0 total cpu time spent up to now is 251.4 secs total energy = -306.23276862 Ry Harris-Foulkes estimate = -306.23481182 Ry estimated scf accuracy < 0.01234611 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 6.1 total cpu time spent up to now is 292.4 secs total energy = -306.23667347 Ry Harris-Foulkes estimate = -306.23641720 Ry estimated scf accuracy < 0.00104654 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 3.1 total cpu time spent up to now is 317.6 secs total energy = -306.23629499 Ry Harris-Foulkes estimate = -306.23671455 Ry estimated scf accuracy < 0.00164578 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-06, avg # of iterations = 1.1 total cpu time spent up to now is 339.9 secs total energy = -306.23621487 Ry Harris-Foulkes estimate = -306.23633472 Ry estimated scf accuracy < 0.00082878 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-06, avg # of iterations = 1.0 total cpu time spent up to now is 362.0 secs total energy = -306.23621628 Ry Harris-Foulkes estimate = -306.23624422 Ry estimated scf accuracy < 0.00049838 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.79E-07, avg # of iterations = 1.0 total cpu time spent up to now is 384.4 secs total energy = -306.23615440 Ry Harris-Foulkes estimate = -306.23622504 Ry estimated scf accuracy < 0.00043081 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-07, avg # of iterations = 1.1 total cpu time spent up to now is 406.6 secs total energy = -306.23614393 Ry Harris-Foulkes estimate = -306.23616780 Ry estimated scf accuracy < 0.00024594 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-07, avg # of iterations = 2.0 total cpu time spent up to now is 430.7 secs total energy = -306.23609393 Ry Harris-Foulkes estimate = -306.23615979 Ry estimated scf accuracy < 0.00014126 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 3.8 total cpu time spent up to now is 465.4 secs total energy = -306.23614665 Ry Harris-Foulkes estimate = -306.23614905 Ry estimated scf accuracy < 0.00000758 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-08, avg # of iterations = 3.6 total cpu time spent up to now is 492.5 secs total energy = -306.23614764 Ry Harris-Foulkes estimate = -306.23614820 Ry estimated scf accuracy < 0.00000327 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-09, avg # of iterations = 3.7 total cpu time spent up to now is 522.9 secs total energy = -306.23614882 Ry Harris-Foulkes estimate = -306.23614825 Ry estimated scf accuracy < 0.00000078 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 557.8 secs total energy = -306.23614914 Ry Harris-Foulkes estimate = -306.23614932 Ry estimated scf accuracy < 0.00000418 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 581.5 secs total energy = -306.23614845 Ry Harris-Foulkes estimate = -306.23614915 Ry estimated scf accuracy < 0.00000378 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.0 total cpu time spent up to now is 603.9 secs total energy = -306.23614804 Ry Harris-Foulkes estimate = -306.23614851 Ry estimated scf accuracy < 0.00000211 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 634.7 secs total energy = -306.23614818 Ry Harris-Foulkes estimate = -306.23614823 Ry estimated scf accuracy < 0.00000047 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.32E-10, avg # of iterations = 1.0 total cpu time spent up to now is 657.0 secs total energy = -306.23614805 Ry Harris-Foulkes estimate = -306.23614819 Ry estimated scf accuracy < 0.00000034 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 685.9 secs total energy = -306.23614810 Ry Harris-Foulkes estimate = -306.23614812 Ry estimated scf accuracy < 0.00000004 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.38E-11, avg # of iterations = 3.6 total cpu time spent up to now is 716.2 secs total energy = -306.23614811 Ry Harris-Foulkes estimate = -306.23614812 Ry estimated scf accuracy < 0.00000001 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 2.9 total cpu time spent up to now is 742.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7443 PWs) bands (ev): -19.4693 -19.4693 -18.5002 -18.5002 -18.0061 -18.0061 -17.9749 -17.9749 -17.4399 -17.4399 -17.3816 -17.3816 -17.3666 -17.3666 -17.3217 -17.3217 -8.1875 -8.1875 -7.9700 -7.9700 -7.5127 -7.5127 -5.6283 -5.6283 -5.5710 -5.5710 -5.2794 -5.2794 -5.2715 -5.2715 -4.7510 -4.7510 -3.5682 -3.5682 -2.8907 -2.8907 -2.6072 -2.6072 -2.3763 -2.3763 -2.0480 -2.0480 -1.9239 -1.9239 -1.8628 -1.8628 -1.7005 -1.7005 -1.5533 -1.5533 -1.3507 -1.3507 -1.3073 -1.3073 -1.1276 -1.1276 -0.9239 -0.9239 -0.7652 -0.7652 -0.5074 -0.5074 -0.3479 -0.3479 5.6651 5.6651 9.0504 9.0504 9.2307 9.2307 9.2682 9.2682 9.4043 9.4043 9.6616 9.6616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2747 ( 7410 PWs) bands (ev): -19.3912 -19.3912 -18.5071 -18.5071 -18.0876 -18.0875 -17.9875 -17.9874 -17.4353 -17.4352 -17.3801 -17.3797 -17.3786 -17.3780 -17.3316 -17.3307 -8.1034 -8.1030 -8.0280 -8.0279 -7.3715 -7.3708 -5.6882 -5.6872 -5.5062 -5.5055 -5.2585 -5.2559 -5.2427 -5.2398 -4.7405 -4.7399 -3.5505 -3.5500 -2.9791 -2.9785 -2.7359 -2.7352 -2.4071 -2.4065 -2.0806 -2.0766 -1.9485 -1.9451 -1.8314 -1.8283 -1.7921 -1.7879 -1.5395 -1.5371 -1.4003 -1.3994 -1.3418 -1.3350 -1.0655 -1.0653 -0.9320 -0.9311 -0.6907 -0.6902 -0.6284 -0.6278 -0.2779 -0.2755 6.0520 6.0520 8.9088 8.9095 8.9176 8.9180 9.2328 9.2328 9.4664 9.4690 9.5392 9.5420 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5493 ( 7380 PWs) bands (ev): -19.1803 -19.1803 -18.5095 -18.5094 -18.3622 -18.3621 -17.9773 -17.9770 -17.4329 -17.4328 -17.3873 -17.3872 -17.3736 -17.3724 -17.3489 -17.3474 -8.3233 -8.3229 -7.6385 -7.6383 -7.1228 -7.1221 -5.9372 -5.9364 -5.2901 -5.2900 -5.2532 -5.2518 -5.1178 -5.1161 -4.7423 -4.7422 -3.5127 -3.5123 -3.1890 -3.1878 -2.8107 -2.8104 -2.6148 -2.6143 -2.3784 -2.3746 -1.9352 -1.9340 -1.8856 -1.8803 -1.7184 -1.7154 -1.5113 -1.5098 -1.4921 -1.4912 -1.3089 -1.3084 -1.0249 -1.0222 -0.9596 -0.9558 -0.8107 -0.8076 -0.5766 -0.5761 -0.1378 -0.1359 7.0013 7.0016 8.7619 8.7650 8.8394 8.8403 9.0286 9.0322 9.2977 9.2987 9.6174 9.6196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8240 ( 7398 PWs) bands (ev): -18.9911 -18.9911 -18.5815 -18.5815 -18.5051 -18.5051 -17.9858 -17.9858 -17.4332 -17.4332 -17.3825 -17.3825 -17.3728 -17.3728 -17.3533 -17.3533 -8.4235 -8.4235 -7.3724 -7.3724 -7.0019 -7.0019 -6.1266 -6.1266 -5.2723 -5.2723 -5.1739 -5.1739 -4.9887 -4.9887 -4.7861 -4.7861 -3.4970 -3.4970 -3.3126 -3.3126 -2.8124 -2.8124 -2.7683 -2.7683 -2.3862 -2.3862 -2.0421 -2.0421 -1.9527 -1.9527 -1.7013 -1.7013 -1.5197 -1.5197 -1.4764 -1.4764 -1.2807 -1.2807 -1.0244 -1.0244 -0.9892 -0.9892 -0.8385 -0.8385 -0.5281 -0.5281 -0.0691 -0.0691 7.9119 7.9119 8.6052 8.6052 8.8449 8.8449 8.8724 8.8724 8.9719 8.9719 9.5149 9.5149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673 0.1979 ( 7425 PWs) bands (ev): -19.3951 -19.3951 -18.4555 -18.4551 -18.2010 -18.1998 -17.9247 -17.9236 -17.4327 -17.4317 -17.3894 -17.3891 -17.3707 -17.3703 -17.3310 -17.3306 -8.2485 -8.2480 -7.6796 -7.6780 -7.5961 -7.5951 -5.6492 -5.6490 -5.5407 -5.5388 -5.2834 -5.2826 -5.1994 -5.1962 -4.7403 -4.7402 -3.5421 -3.5419 -2.9922 -2.9918 -2.7507 -2.7504 -2.3791 -2.3790 -1.9719 -1.9653 -1.9437 -1.9365 -1.9065 -1.9048 -1.8336 -1.8333 -1.5772 -1.5708 -1.3736 -1.3689 -1.3101 -1.3085 -1.1178 -1.1162 -0.9374 -0.9354 -0.7502 -0.7427 -0.5379 -0.5304 -0.2888 -0.2875 6.0178 6.0178 8.9424 8.9425 9.1521 9.1559 9.2562 9.2565 9.3838 9.3868 9.6451 9.6505 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673 0.4726 ( 7400 PWs) bands (ev): -19.2106 -19.2105 -18.4641 -18.4635 -18.2696 -18.2689 -18.0855 -18.0850 -17.4288 -17.4280 -17.3984 -17.3982 -17.3699 -17.3688 -17.3501 -17.3488 -8.0934 -8.0927 -7.8357 -7.8343 -7.2243 -7.2226 -5.8979 -5.8968 -5.3160 -5.3141 -5.2291 -5.2281 -5.1171 -5.1142 -4.7255 -4.7253 -3.5085 -3.5082 -3.1774 -3.1768 -2.8664 -2.8657 -2.5031 -2.5016 -2.3599 -2.3565 -1.9181 -1.9149 -1.8880 -1.8842 -1.7449 -1.7393 -1.5993 -1.5945 -1.4630 -1.4589 -1.2786 -1.2773 -1.0619 -1.0587 -0.9376 -0.9336 -0.8607 -0.8522 -0.5063 -0.5014 -0.1867 -0.1856 6.8226 6.8229 8.8606 8.8631 9.0402 9.0430 9.0902 9.0936 9.2902 9.2945 9.4761 9.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673 0.7472 ( 7404 PWs) bands (ev): -18.9783 -18.9781 -18.6720 -18.6714 -18.4085 -18.4078 -18.0045 -18.0040 -17.4302 -17.4295 -17.3890 -17.3875 -17.3707 -17.3696 -17.3558 -17.3549 -8.3737 -8.3730 -7.5372 -7.5350 -6.8558 -6.8530 -6.1891 -6.1875 -5.2457 -5.2453 -5.1403 -5.1393 -5.0168 -5.0148 -4.7951 -4.7943 -3.4870 -3.4866 -3.3201 -3.3193 -2.8007 -2.7961 -2.7709 -2.7641 -2.3640 -2.3628 -2.0368 -2.0326 -1.9570 -1.9518 -1.7585 -1.7547 -1.5387 -1.5337 -1.4612 -1.4586 -1.2372 -1.2361 -1.0688 -1.0655 -0.9952 -0.9914 -0.8802 -0.8748 -0.4474 -0.4435 -0.1014 -0.1002 7.8684 7.8691 8.6452 8.6456 8.7279 8.7304 8.9479 8.9492 9.0372 9.0401 9.4976 9.4993 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673-0.6261 ( 7388 PWs) bands (ev): -19.1051 -19.1049 -18.6602 -18.6597 -18.3928 -18.3922 -17.8736 -17.8729 -17.4296 -17.4290 -17.3838 -17.3817 -17.3734 -17.3712 -17.3487 -17.3475 -8.4949 -8.4942 -7.6015 -7.6000 -6.8453 -6.8432 -6.0725 -6.0709 -5.3066 -5.3050 -5.1787 -5.1773 -5.1004 -5.0987 -4.8084 -4.8076 -3.4871 -3.4866 -3.2603 -3.2594 -2.7080 -2.7041 -2.6794 -2.6741 -2.3888 -2.3862 -2.0327 -2.0310 -1.8787 -1.8704 -1.7337 -1.7277 -1.5343 -1.5307 -1.4374 -1.4344 -1.2875 -1.2852 -1.0369 -1.0308 -1.0011 -0.9965 -0.8623 -0.8546 -0.4743 -0.4701 -0.1172 -0.1146 7.4044 7.4050 8.3082 8.3091 8.8244 8.8269 9.0173 9.0222 9.2720 9.2737 9.5289 9.5308 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673-0.3514 ( 7388 PWs) bands (ev): -19.3306 -19.3306 -18.6610 -18.6609 -18.1582 -18.1577 -17.8252 -17.8243 -17.4245 -17.4237 -17.3857 -17.3852 -17.3705 -17.3695 -17.3347 -17.3331 -8.4468 -8.4461 -7.9271 -7.9264 -7.0162 -7.0152 -5.7883 -5.7873 -5.4356 -5.4335 -5.2750 -5.2719 -5.2083 -5.2069 -4.8140 -4.8127 -3.5243 -3.5232 -3.0240 -3.0234 -2.6591 -2.6583 -2.4418 -2.4404 -2.2505 -2.2465 -2.0253 -2.0210 -1.7904 -1.7820 -1.7418 -1.7326 -1.5759 -1.5728 -1.4285 -1.4202 -1.3503 -1.3444 -1.0047 -0.9962 -0.9489 -0.9399 -0.7453 -0.7372 -0.5437 -0.5362 -0.2306 -0.2263 6.3937 6.3937 8.2760 8.2769 8.8652 8.8680 9.2447 9.2467 9.3573 9.3585 9.5737 9.5759 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1673-0.0768 ( 7394 PWs) bands (ev): -19.4388 -19.4388 -18.5885 -18.5882 -18.0863 -18.0850 -17.8401 -17.8386 -17.4300 -17.4289 -17.3882 -17.3875 -17.3607 -17.3602 -17.3243 -17.3231 -8.3819 -8.3811 -7.9743 -7.9731 -7.2669 -7.2661 -5.6626 -5.6603 -5.5357 -5.5343 -5.2981 -5.2955 -5.2418 -5.2379 -4.7980 -4.7970 -3.5497 -3.5490 -2.9042 -2.9037 -2.6025 -2.6017 -2.3748 -2.3745 -2.0732 -2.0691 -1.9691 -1.9667 -1.9173 -1.9111 -1.7136 -1.7068 -1.5721 -1.5580 -1.3726 -1.3584 -1.3453 -1.3407 -1.0551 -1.0521 -0.9447 -0.9422 -0.7268 -0.7212 -0.5006 -0.4943 -0.3179 -0.3145 5.8383 5.8383 8.6057 8.6068 9.1911 9.1928 9.2915 9.2954 9.3204 9.3284 9.6378 9.6419 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.3958 ( 7401 PWs) bands (ev): -19.1842 -19.1841 -18.5177 -18.5171 -18.3310 -18.3303 -17.9977 -17.9976 -17.4177 -17.4161 -17.4079 -17.4077 -17.3664 -17.3657 -17.3509 -17.3505 -8.2005 -8.2003 -7.8021 -7.8007 -7.1131 -7.1114 -5.9499 -5.9494 -5.3080 -5.3055 -5.2233 -5.2212 -5.0652 -5.0605 -4.7710 -4.7708 -3.4789 -3.4787 -3.2405 -3.2398 -2.8395 -2.8384 -2.4318 -2.4300 -2.3428 -2.3424 -2.0334 -2.0322 -1.8654 -1.8633 -1.7174 -1.7115 -1.6688 -1.6680 -1.4321 -1.4271 -1.2755 -1.2731 -1.0836 -1.0803 -0.9486 -0.9477 -0.9264 -0.9196 -0.3794 -0.3755 -0.2083 -0.2073 6.9089 6.9091 8.9399 8.9422 8.9769 8.9778 9.0933 9.0937 9.1861 9.1866 9.5585 9.5608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.6704 ( 7403 PWs) bands (ev): -18.9386 -18.9384 -18.7803 -18.7799 -18.2800 -18.2794 -18.0626 -18.0619 -17.4218 -17.4209 -17.4003 -17.3994 -17.3658 -17.3651 -17.3601 -17.3593 -8.2348 -8.2338 -7.7929 -7.7914 -6.6475 -6.6454 -6.3248 -6.3230 -5.1972 -5.1965 -5.1164 -5.1159 -5.0100 -5.0076 -4.8363 -4.8351 -3.4533 -3.4525 -3.3490 -3.3479 -2.7774 -2.7739 -2.7657 -2.7601 -2.2924 -2.2910 -2.0840 -2.0808 -1.9312 -1.9261 -1.8073 -1.8059 -1.5369 -1.5331 -1.4846 -1.4828 -1.1879 -1.1873 -1.1456 -1.1450 -0.9886 -0.9855 -0.9252 -0.9225 -0.3170 -0.3146 -0.1698 -0.1685 7.8709 7.8717 8.3093 8.3102 8.9055 8.9089 9.0231 9.0257 9.2957 9.2982 9.4178 9.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.9451 ( 7396 PWs) bands (ev): -19.0507 -19.0505 -18.7491 -18.7487 -18.3938 -18.3931 -17.8399 -17.8390 -17.4218 -17.4210 -17.3893 -17.3865 -17.3708 -17.3681 -17.3494 -17.3485 -8.5356 -8.5346 -7.6266 -7.6245 -6.6944 -6.6922 -6.1705 -6.1684 -5.3246 -5.3233 -5.1293 -5.1265 -5.0285 -5.0272 -4.8921 -4.8897 -3.4421 -3.4414 -3.3287 -3.3280 -2.7352 -2.7339 -2.5696 -2.5662 -2.3381 -2.3369 -2.1661 -2.1639 -1.8713 -1.8637 -1.7683 -1.7646 -1.5293 -1.5262 -1.4249 -1.4228 -1.2448 -1.2412 -1.0977 -1.0933 -1.0254 -1.0239 -0.8991 -0.8934 -0.3295 -0.3270 -0.1616 -0.1581 7.7225 7.7227 7.9660 7.9665 8.9235 8.9278 9.0472 9.0509 9.1970 9.1988 9.4818 9.4864 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346-0.4282 ( 7389 PWs) bands (ev): -19.2517 -19.2516 -18.7988 -18.7986 -18.2032 -18.2029 -17.7287 -17.7277 -17.4083 -17.4075 -17.3832 -17.3817 -17.3692 -17.3671 -17.3378 -17.3368 -8.6461 -8.6455 -7.8611 -7.8604 -6.7682 -6.7673 -5.8717 -5.8705 -5.4248 -5.4225 -5.2575 -5.2552 -5.1227 -5.1211 -4.9264 -4.9245 -3.4764 -3.4754 -3.0903 -3.0894 -2.5641 -2.5620 -2.4693 -2.4674 -2.3511 -2.3492 -2.1438 -2.1390 -1.7801 -1.7750 -1.7276 -1.7205 -1.5640 -1.5626 -1.4744 -1.4705 -1.3275 -1.3230 -1.0544 -1.0495 -0.8684 -0.8647 -0.8250 -0.8190 -0.4021 -0.3976 -0.2150 -0.2100 6.9365 6.9366 7.5850 7.5854 8.9150 8.9185 9.2745 9.2794 9.3094 9.3152 9.6646 9.6692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346-0.1535 ( 7399 PWs) bands (ev): -19.3619 -19.3619 -18.7602 -18.7601 -18.1166 -18.1159 -17.7239 -17.7229 -17.4007 -17.3993 -17.3943 -17.3941 -17.3553 -17.3530 -17.3314 -17.3290 -8.6288 -8.6284 -7.9684 -7.9678 -6.9126 -6.9118 -5.7438 -5.7417 -5.4559 -5.4544 -5.3067 -5.3051 -5.1819 -5.1774 -4.9200 -4.9180 -3.5016 -3.5007 -2.9389 -2.9387 -2.5748 -2.5736 -2.3613 -2.3608 -2.2541 -2.2511 -2.0653 -2.0647 -1.8719 -1.8634 -1.7422 -1.7318 -1.5901 -1.5754 -1.4493 -1.4363 -1.3484 -1.3440 -1.0184 -1.0173 -0.8914 -0.8889 -0.7073 -0.6998 -0.4402 -0.4331 -0.2697 -0.2652 6.3041 6.3043 7.8533 7.8544 9.1085 9.1119 9.2624 9.2649 9.3820 9.3844 9.7700 9.7713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3346 0.1211 ( 7415 PWs) bands (ev): -19.3412 -19.3412 -18.5969 -18.5966 -18.2492 -18.2485 -17.7922 -17.7912 -17.4160 -17.4144 -17.3964 -17.3957 -17.3656 -17.3644 -17.3335 -17.3320 -8.5031 -8.5027 -7.7485 -7.7477 -7.1916 -7.1906 -5.7061 -5.7044 -5.5117 -5.5088 -5.2883 -5.2870 -5.1374 -5.1327 -4.8223 -4.8215 -3.5046 -3.5041 -3.0540 -3.0537 -2.6952 -2.6949 -2.3735 -2.3727 -2.1408 -2.1345 -2.0647 -2.0564 -1.8576 -1.8538 -1.7709 -1.7679 -1.6095 -1.6014 -1.3793 -1.3728 -1.3014 -1.2990 -1.0985 -1.0951 -0.9726 -0.9676 -0.7761 -0.7697 -0.4234 -0.4167 -0.2581 -0.2554 6.2973 6.2974 8.4394 8.4406 9.1172 9.1240 9.2857 9.2889 9.4063 9.4102 9.6192 9.6245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5018-0.5937 ( 7410 PWs) bands (ev): -18.8717 -18.8717 -18.8714 -18.8714 -18.1587 -18.1587 -18.1583 -18.1583 -17.4115 -17.4115 -17.4108 -17.4108 -17.3627 -17.3627 -17.3624 -17.3624 -8.0331 -8.0331 -8.0321 -8.0321 -6.4755 -6.4755 -6.4741 -6.4741 -5.1568 -5.1568 -5.1557 -5.1557 -4.9160 -4.9160 -4.9147 -4.9147 -3.4002 -3.4002 -3.3991 -3.3991 -2.7637 -2.7637 -2.7611 -2.7611 -2.1928 -2.1928 -2.1911 -2.1911 -1.8529 -1.8529 -1.8498 -1.8498 -1.5231 -1.5231 -1.5206 -1.5206 -1.1815 -1.1815 -1.1809 -1.1809 -0.9575 -0.9575 -0.9566 -0.9566 -0.2326 -0.2326 -0.2318 -0.2318 8.0215 8.0215 8.0223 8.0223 9.0265 9.0265 9.0297 9.0297 9.4496 9.4496 9.4516 9.4516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5018-0.3190 ( 7404 PWs) bands (ev): -19.1109 -19.1108 -18.6565 -18.6559 -18.3799 -18.3792 -17.8853 -17.8848 -17.4151 -17.4145 -17.4018 -17.3998 -17.3676 -17.3666 -17.3505 -17.3493 -8.4292 -8.4285 -7.6825 -7.6805 -6.8727 -6.8706 -6.0671 -6.0656 -5.3151 -5.3133 -5.1835 -5.1809 -4.9937 -4.9896 -4.8709 -4.8699 -3.4394 -3.4390 -3.3172 -3.3165 -2.7832 -2.7819 -2.4730 -2.4701 -2.2795 -2.2778 -2.2020 -2.2009 -1.8315 -1.8289 -1.7916 -1.7870 -1.5833 -1.5819 -1.4149 -1.4106 -1.2714 -1.2682 -1.0843 -1.0802 -1.0207 -1.0167 -0.9225 -0.9167 -0.2771 -0.2747 -0.2198 -0.2177 7.2361 7.2364 8.5159 8.5171 8.9714 8.9760 9.0918 9.0944 9.2212 9.2228 9.4839 9.4882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5018-0.0444 ( 7396 PWs) bands (ev): -19.2604 -19.2603 -18.7724 -18.7722 -18.2322 -18.2319 -17.7200 -17.7190 -17.4039 -17.4029 -17.3873 -17.3849 -17.3680 -17.3667 -17.3369 -17.3354 -8.6610 -8.6604 -7.8082 -7.8075 -6.8452 -6.8443 -5.8191 -5.8173 -5.4650 -5.4622 -5.2665 -5.2651 -5.0545 -5.0510 -4.9586 -4.9566 -3.4634 -3.4633 -3.1083 -3.1076 -2.6029 -2.6017 -2.4012 -2.4004 -2.3198 -2.3149 -2.1700 -2.1647 -1.7972 -1.7929 -1.7499 -1.7419 -1.5862 -1.5762 -1.4412 -1.4317 -1.3055 -1.3017 -1.0831 -1.0783 -0.9294 -0.9239 -0.8012 -0.7961 -0.3429 -0.3399 -0.2392 -0.2364 6.8084 6.8086 7.7386 7.7392 9.0287 9.0337 9.2754 9.2809 9.3637 9.3689 9.7025 9.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5018-1.4177 ( 7398 PWs) bands (ev): -19.3080 -19.3080 -18.8543 -18.8543 -18.1227 -18.1227 -17.6851 -17.6851 -17.3985 -17.3985 -17.3727 -17.3727 -17.3552 -17.3552 -17.3372 -17.3372 -8.7236 -8.7236 -7.9645 -7.9645 -6.7514 -6.7514 -5.7960 -5.7960 -5.4111 -5.4111 -5.3084 -5.3084 -5.0703 -5.0703 -5.0640 -5.0640 -3.4689 -3.4689 -2.9633 -2.9633 -2.5021 -2.5021 -2.4264 -2.4264 -2.3444 -2.3444 -2.1051 -2.1051 -1.7982 -1.7982 -1.7806 -1.7806 -1.5868 -1.5868 -1.4804 -1.4804 -1.3507 -1.3507 -1.0349 -1.0349 -0.7783 -0.7783 -0.7698 -0.7698 -0.3849 -0.3849 -0.2519 -0.2519 6.7866 6.7866 7.2742 7.2742 9.0711 9.0711 9.2661 9.2661 9.4498 9.4499 9.7671 9.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0215 0.1152 ( 7404 PWs) bands (ev): -19.4038 -19.4038 -18.6738 -18.6736 -18.1063 -18.1053 -17.7732 -17.7719 -17.4170 -17.4156 -17.3922 -17.3916 -17.3573 -17.3560 -17.3272 -17.3254 -8.5183 -8.5177 -7.9718 -7.9709 -7.0795 -7.0787 -5.7003 -5.6977 -5.4973 -5.4957 -5.3035 -5.3014 -5.2166 -5.2123 -4.8521 -4.8506 -3.5279 -3.5270 -2.9197 -2.9194 -2.5937 -2.5930 -2.3697 -2.3692 -2.1462 -2.1423 -2.0232 -2.0216 -1.9052 -1.8972 -1.7260 -1.7169 -1.5833 -1.5674 -1.4136 -1.3987 -1.3457 -1.3405 -1.0144 -1.0138 -0.9418 -0.9381 -0.7053 -0.6975 -0.4788 -0.4707 -0.2915 -0.2872 6.0419 6.0421 8.2372 8.2385 9.1507 9.1540 9.2735 9.2754 9.3369 9.3403 9.7026 9.7073 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0215 0.3898 ( 7388 PWs) bands (ev): -19.2882 -19.2881 -18.7408 -18.7407 -18.1836 -18.1832 -17.7657 -17.7647 -17.4155 -17.4147 -17.3858 -17.3856 -17.3685 -17.3669 -17.3366 -17.3350 -8.5684 -8.5677 -7.8913 -7.8906 -6.8627 -6.8617 -5.8404 -5.8394 -5.4187 -5.4164 -5.2685 -5.2655 -5.1751 -5.1734 -4.8681 -4.8666 -3.5006 -3.4994 -3.0578 -3.0571 -2.6115 -2.6105 -2.4525 -2.4511 -2.3175 -2.3143 -2.0867 -2.0819 -1.7838 -1.7767 -1.7261 -1.7181 -1.5770 -1.5747 -1.4572 -1.4490 -1.3385 -1.3327 -1.0270 -1.0211 -0.9072 -0.9014 -0.7851 -0.7782 -0.4699 -0.4640 -0.2157 -0.2108 6.6527 6.6528 7.9212 7.9219 8.8780 8.8812 9.2623 9.2646 9.3181 9.3191 9.6198 9.6229 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0215 0.6645 ( 7390 PWs) bands (ev): -19.0665 -19.0663 -18.7244 -18.7240 -18.3951 -18.3944 -17.8469 -17.8460 -17.4259 -17.4251 -17.3857 -17.3827 -17.3723 -17.3693 -17.3489 -17.3480 -8.5335 -8.5326 -7.6104 -7.6085 -6.7307 -6.7285 -6.1437 -6.1418 -5.3199 -5.3186 -5.1229 -5.1193 -5.0917 -5.0894 -4.8506 -4.8491 -3.4651 -3.4645 -3.2987 -3.2980 -2.7152 -2.7137 -2.6296 -2.6259 -2.3743 -2.3725 -2.0977 -2.0957 -1.8789 -1.8703 -1.7511 -1.7464 -1.5296 -1.5266 -1.4287 -1.4265 -1.2601 -1.2568 -1.0762 -1.0710 -1.0098 -1.0069 -0.8843 -0.8775 -0.3983 -0.3948 -0.1315 -0.1285 7.6597 7.6604 8.0290 8.0296 8.8730 8.8763 9.0268 9.0320 9.2292 9.2309 9.5032 9.5066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0215-0.7088 ( 7403 PWs) bands (ev): -18.9619 -18.9617 -18.7276 -18.7271 -18.3445 -18.3438 -18.0285 -18.0278 -17.4264 -17.4256 -17.3944 -17.3932 -17.3682 -17.3673 -17.3580 -17.3570 -8.3139 -8.3130 -7.6646 -7.6627 -6.7484 -6.7458 -6.2528 -6.2509 -5.2214 -5.2209 -5.1146 -5.1130 -5.0315 -5.0285 -4.8106 -4.8095 -3.4733 -3.4727 -3.3313 -3.3303 -2.7893 -2.7839 -2.7693 -2.7615 -2.3337 -2.3324 -2.0458 -2.0413 -1.9543 -1.9485 -1.7903 -1.7881 -1.5387 -1.5348 -1.4675 -1.4658 -1.2060 -1.2050 -1.1087 -1.1069 -0.9957 -0.9920 -0.9051 -0.9007 -0.3794 -0.3760 -0.1344 -0.1329 7.8539 7.8547 8.4810 8.4817 8.8196 8.8233 8.9890 8.9902 9.1505 9.1531 9.4373 9.4391 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0215-0.4342 ( 7399 PWs) bands (ev): -19.2044 -19.2043 -18.4787 -18.4780 -18.2860 -18.2854 -18.0610 -18.0606 -17.4240 -17.4228 -17.4037 -17.4034 -17.3677 -17.3669 -17.3507 -17.3498 -8.0806 -8.0805 -7.8768 -7.8756 -7.1902 -7.1885 -5.9144 -5.9136 -5.3118 -5.3094 -5.2287 -5.2270 -5.0955 -5.0913 -4.7405 -4.7402 -3.4961 -3.4960 -3.2030 -3.2024 -2.8606 -2.8598 -2.4543 -2.4526 -2.3546 -2.3524 -1.9596 -1.9583 -1.8847 -1.8814 -1.7268 -1.7221 -1.6475 -1.6433 -1.4473 -1.4426 -1.2722 -1.2705 -1.0755 -1.0720 -0.9397 -0.9355 -0.8979 -0.8898 -0.4415 -0.4371 -0.2020 -0.2011 6.8327 6.8329 8.9165 8.9188 9.0679 9.0705 9.1095 9.1131 9.1629 9.1652 9.5559 9.5616 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0215-0.1595 ( 7419 PWs) bands (ev): -19.3745 -19.3745 -18.5066 -18.5062 -18.2423 -18.2413 -17.8541 -17.8530 -17.4260 -17.4245 -17.3935 -17.3932 -17.3674 -17.3667 -17.3320 -17.3311 -8.3798 -8.3794 -7.7052 -7.7044 -7.4093 -7.4084 -5.6672 -5.6660 -5.5314 -5.5288 -5.2897 -5.2886 -5.1711 -5.1669 -4.7719 -4.7715 -3.5262 -3.5258 -3.0202 -3.0200 -2.7293 -2.7292 -2.3742 -2.3738 -2.0422 -2.0346 -1.9969 -1.9872 -1.8877 -1.8844 -1.8022 -1.7999 -1.6004 -1.5930 -1.3618 -1.3580 -1.3094 -1.3081 -1.1147 -1.1124 -0.9559 -0.9526 -0.7665 -0.7594 -0.4802 -0.4729 -0.2749 -0.2728 6.1215 6.1216 8.7492 8.7504 9.1306 9.1357 9.2858 9.2872 9.4037 9.4069 9.5860 9.5942 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1458 0.3130 ( 7401 PWs) bands (ev): -19.2999 -19.2999 -18.6933 -18.6930 -18.2430 -18.2425 -17.7463 -17.7454 -17.4062 -17.4048 -17.3962 -17.3941 -17.3658 -17.3642 -17.3352 -17.3334 -8.6007 -8.6003 -7.7809 -7.7802 -6.9969 -6.9958 -5.7601 -5.7582 -5.4884 -5.4856 -5.2792 -5.2780 -5.0977 -5.0933 -4.8874 -4.8861 -3.4811 -3.4807 -3.0863 -3.0858 -2.6521 -2.6514 -2.3769 -2.3761 -2.2431 -2.2380 -2.1273 -2.1209 -1.8254 -1.8213 -1.7557 -1.7504 -1.6033 -1.5939 -1.4091 -1.3999 -1.2993 -1.2952 -1.0866 -1.0817 -0.9657 -0.9596 -0.7859 -0.7801 -0.3730 -0.3676 -0.2465 -0.2438 6.5326 6.5327 8.0906 8.0915 9.0801 9.0865 9.2850 9.2899 9.3843 9.3891 9.6764 9.6784 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1458 0.5877 ( 7397 PWs) bands (ev): -19.1008 -19.1006 -18.7211 -18.7206 -18.2754 -18.2747 -17.9418 -17.9407 -17.4101 -17.4090 -17.4003 -17.3996 -17.3708 -17.3692 -17.3481 -17.3469 -8.3404 -8.3392 -7.8735 -7.8720 -6.7444 -6.7420 -6.0520 -6.0493 -5.3022 -5.3007 -5.1444 -5.1435 -5.0644 -5.0619 -4.8951 -4.8935 -3.4518 -3.4514 -3.2852 -3.2849 -2.7280 -2.7262 -2.6204 -2.6182 -2.2890 -2.2871 -2.1598 -2.1582 -1.8785 -1.8717 -1.8356 -1.8297 -1.4700 -1.4680 -1.3944 -1.3911 -1.2160 -1.2134 -1.1189 -1.1157 -1.0293 -1.0270 -0.9008 -0.8932 -0.3263 -0.3224 -0.2035 -0.2006 7.4610 7.4615 8.0718 8.0726 9.0605 9.0652 9.1666 9.1717 9.1923 9.1961 9.5720 9.5754 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1458 0.8624 ( 7404 PWs) bands (ev): -18.9055 -18.9051 -18.8265 -18.8259 -18.2233 -18.2223 -18.1160 -18.1150 -17.4133 -17.4118 -17.4009 -17.3990 -17.3651 -17.3635 -17.3604 -17.3587 -8.1645 -8.1628 -7.9400 -7.9378 -6.5120 -6.5084 -6.3357 -6.3324 -5.1701 -5.1698 -5.1228 -5.1205 -4.9989 -4.9945 -4.9189 -4.9164 -3.4293 -3.4284 -3.3817 -3.3806 -2.7757 -2.7691 -2.7599 -2.7519 -2.2486 -2.2451 -2.1439 -2.1384 -1.9807 -1.9750 -1.9210 -1.9194 -1.4214 -1.4177 -1.3684 -1.3658 -1.2112 -1.2095 -1.1662 -1.1635 -0.9854 -0.9810 -0.9517 -0.9459 -0.2925 -0.2881 -0.1900 -0.1868 8.1736 8.1749 8.3930 8.3944 8.7562 8.7585 8.8447 8.8474 9.1958 9.2000 9.3638 9.3686 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1458-0.5109 ( 7404 PWs) bands (ev): -19.1321 -19.1319 -18.6533 -18.6528 -18.3039 -18.3031 -17.9463 -17.9455 -17.4107 -17.4090 -17.4063 -17.4042 -17.3690 -17.3679 -17.3494 -17.3479 -8.3164 -8.3156 -7.8278 -7.8262 -6.8757 -6.8734 -6.0156 -6.0134 -5.3074 -5.3052 -5.1791 -5.1770 -5.0527 -5.0483 -4.8480 -4.8470 -3.4571 -3.4567 -3.2787 -3.2781 -2.7847 -2.7833 -2.5251 -2.5228 -2.2988 -2.2966 -2.1323 -2.1311 -1.8648 -1.8595 -1.8116 -1.8059 -1.5422 -1.5403 -1.3894 -1.3862 -1.2613 -1.2592 -1.0878 -1.0831 -1.0201 -1.0165 -0.9093 -0.9021 -0.3271 -0.3231 -0.2091 -0.2073 7.1911 7.1914 8.4374 8.4386 9.0579 9.0641 9.1493 9.1541 9.1886 9.1923 9.5004 9.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1458-0.2363 ( 7417 PWs) bands (ev): -19.3230 -19.3229 -18.5859 -18.5853 -18.3477 -18.3469 -17.7222 -17.7214 -17.4099 -17.4079 -17.4019 -17.4009 -17.3620 -17.3611 -17.3340 -17.3328 -8.6320 -8.6319 -7.5350 -7.5342 -7.2538 -7.2528 -5.7088 -5.7073 -5.5362 -5.5335 -5.3111 -5.3096 -5.0706 -5.0657 -4.8454 -4.8448 -3.4862 -3.4858 -3.0951 -3.0948 -2.6816 -2.6811 -2.3522 -2.3517 -2.1998 -2.1972 -2.0168 -2.0125 -1.8825 -1.8796 -1.7776 -1.7742 -1.6406 -1.6322 -1.3595 -1.3537 -1.3002 -1.2967 -1.1260 -1.1225 -0.9947 -0.9905 -0.7787 -0.7734 -0.3604 -0.3545 -0.2504 -0.2480 6.3637 6.3638 8.5471 8.5485 9.0045 9.0097 9.2610 9.2627 9.4173 9.4211 9.5175 9.5223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1458 0.0384 ( 7399 PWs) bands (ev): -19.3841 -19.3840 -18.6448 -18.6441 -18.2830 -18.2820 -17.6461 -17.6448 -17.4097 -17.4075 -17.3994 -17.3993 -17.3492 -17.3482 -17.3266 -17.3253 -8.7473 -8.7472 -7.6160 -7.6147 -7.1980 -7.1959 -5.6527 -5.6500 -5.5187 -5.5138 -5.4147 -5.4125 -5.0871 -5.0823 -4.8779 -4.8773 -3.4959 -3.4953 -2.9662 -2.9657 -2.6047 -2.6031 -2.3257 -2.3256 -2.2385 -2.2356 -2.0320 -2.0281 -1.8767 -1.8710 -1.7666 -1.7567 -1.6193 -1.6082 -1.3479 -1.3417 -1.3040 -1.3008 -1.1144 -1.1104 -0.9972 -0.9926 -0.7008 -0.6954 -0.3617 -0.3547 -0.2732 -0.2703 6.0967 6.0969 8.4604 8.4621 9.0862 9.0900 9.2614 9.2711 9.3472 9.3511 9.5117 9.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3130 0.5109 ( 7407 PWs) bands (ev): -19.0708 -19.0707 -18.7204 -18.7200 -18.3891 -18.3884 -17.8529 -17.8521 -17.4181 -17.4175 -17.3948 -17.3925 -17.3691 -17.3675 -17.3499 -17.3488 -8.5003 -8.4994 -7.6495 -7.6475 -6.7556 -6.7534 -6.1335 -6.1315 -5.3218 -5.3203 -5.1548 -5.1521 -4.9757 -4.9735 -4.9150 -4.9125 -3.4301 -3.4294 -3.3377 -3.3370 -2.7576 -2.7563 -2.5163 -2.5130 -2.2799 -2.2785 -2.2282 -2.2253 -1.8523 -1.8467 -1.7846 -1.7813 -1.5470 -1.5445 -1.4195 -1.4162 -1.2541 -1.2509 -1.0896 -1.0848 -1.0378 -1.0356 -0.9113 -0.9059 -0.2798 -0.2785 -0.2005 -0.1967 7.4680 7.4683 8.2432 8.2440 8.9562 8.9611 9.0746 9.0762 9.1937 9.1947 9.4890 9.4945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3130 0.7856 ( 7404 PWs) bands (ev): -18.9054 -18.9050 -18.8265 -18.8260 -18.2234 -18.2223 -18.1160 -18.1150 -17.4133 -17.4118 -17.4009 -17.3990 -17.3651 -17.3635 -17.3604 -17.3587 -8.1645 -8.1628 -7.9400 -7.9378 -6.5119 -6.5084 -6.3358 -6.3325 -5.1701 -5.1698 -5.1227 -5.1205 -4.9988 -4.9945 -4.9189 -4.9164 -3.4292 -3.4284 -3.3817 -3.3806 -2.7757 -2.7691 -2.7599 -2.7519 -2.2486 -2.2451 -2.1438 -2.1383 -1.9807 -1.9750 -1.9210 -1.9194 -1.4214 -1.4177 -1.3684 -1.3658 -1.2112 -1.2095 -1.1662 -1.1635 -0.9854 -0.9810 -0.9518 -0.9459 -0.2925 -0.2881 -0.1901 -0.1868 8.1736 8.1749 8.3930 8.3944 8.7562 8.7585 8.8447 8.8474 9.1958 9.2000 9.3637 9.3689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3130 1.0603 ( 7401 PWs) bands (ev): -19.0756 -19.0754 -18.7484 -18.7480 -18.3116 -18.3109 -17.9027 -17.9016 -17.4135 -17.4123 -17.3964 -17.3941 -17.3708 -17.3686 -17.3483 -17.3474 -8.4193 -8.4181 -7.7975 -7.7957 -6.6941 -6.6918 -6.1015 -6.0989 -5.3091 -5.3080 -5.1356 -5.1339 -5.0287 -5.0280 -4.9244 -4.9220 -3.4422 -3.4416 -3.3076 -3.3072 -2.7161 -2.7144 -2.6176 -2.6147 -2.2842 -2.2830 -2.1936 -2.1916 -1.8766 -1.8699 -1.8221 -1.8173 -1.4734 -1.4705 -1.4035 -1.4013 -1.2102 -1.2057 -1.1296 -1.1257 -1.0322 -1.0295 -0.8997 -0.8929 -0.3111 -0.3082 -0.1986 -0.1949 7.6910 7.6912 7.8714 7.8718 9.0217 9.0267 9.1371 9.1400 9.2090 9.2118 9.5253 9.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3130-0.3130 ( 7389 PWs) bands (ev): -19.2397 -19.2396 -18.7673 -18.7670 -18.3247 -18.3243 -17.6488 -17.6479 -17.4083 -17.4075 -17.3838 -17.3811 -17.3659 -17.3647 -17.3376 -17.3360 -8.7848 -8.7844 -7.6269 -7.6261 -6.8644 -6.8632 -5.8501 -5.8479 -5.5023 -5.4996 -5.2790 -5.2769 -5.0023 -4.9996 -4.9514 -4.9484 -3.4512 -3.4506 -3.1495 -3.1488 -2.6047 -2.6036 -2.3892 -2.3865 -2.3421 -2.3382 -2.1334 -2.1291 -1.8234 -1.8210 -1.7373 -1.7297 -1.6248 -1.6143 -1.4324 -1.4243 -1.2994 -1.2963 -1.1048 -1.1005 -0.9604 -0.9561 -0.7879 -0.7840 -0.3077 -0.3033 -0.2193 -0.2142 6.8453 6.8455 7.8804 7.8811 8.9231 8.9273 9.1830 9.1866 9.3864 9.3900 9.5344 9.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3130-0.0384 ( 7401 PWs) bands (ev): -19.3103 -19.3102 -18.7447 -18.7440 -18.3715 -18.3707 -17.5323 -17.5313 -17.4063 -17.4062 -17.3897 -17.3873 -17.3428 -17.3411 -17.3310 -17.3290 -8.9655 -8.9654 -7.4842 -7.4830 -6.9896 -6.9865 -5.6861 -5.6836 -5.5881 -5.5822 -5.4332 -5.4302 -4.9717 -4.9703 -4.9454 -4.9418 -3.4516 -3.4511 -3.0427 -3.0418 -2.5557 -2.5536 -2.4070 -2.4044 -2.3031 -2.3018 -2.0442 -2.0396 -1.9133 -1.9103 -1.7975 -1.7920 -1.6033 -1.5957 -1.3784 -1.3726 -1.2893 -1.2856 -1.1120 -1.1087 -1.0263 -1.0216 -0.6766 -0.6728 -0.2753 -0.2682 -0.2301 -0.2246 6.4486 6.4490 8.2727 8.2744 8.9054 8.9094 8.9351 8.9354 9.2546 9.2649 9.4955 9.5056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.3130 0.2363 ( 7387 PWs) bands (ev): -19.2488 -19.2487 -18.6852 -18.6846 -18.4362 -18.4356 -17.6053 -17.6047 -17.4099 -17.4095 -17.3906 -17.3881 -17.3605 -17.3597 -17.3371 -17.3356 -8.8512 -8.8509 -7.3698 -7.3690 -7.0742 -7.0724 -5.8186 -5.8164 -5.5473 -5.5453 -5.3109 -5.3091 -4.9512 -4.9473 -4.9291 -4.9265 -3.4447 -3.4444 -3.1791 -3.1785 -2.6289 -2.6282 -2.3648 -2.3630 -2.3192 -2.3170 -2.0531 -2.0505 -1.8875 -1.8840 -1.7452 -1.7422 -1.6520 -1.6436 -1.3945 -1.3884 -1.3000 -1.2958 -1.1205 -1.1169 -1.0234 -1.0195 -0.7727 -0.7693 -0.2653 -0.2602 -0.2223 -0.2182 6.6987 6.6989 8.3701 8.3715 8.8430 8.8479 8.9758 8.9782 9.4124 9.4207 9.4583 9.4659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5234-0.4785 ( 7403 PWs) bands (ev): -18.9619 -18.9617 -18.7276 -18.7271 -18.3445 -18.3438 -18.0284 -18.0278 -17.4264 -17.4256 -17.3945 -17.3932 -17.3682 -17.3673 -17.3580 -17.3570 -8.3139 -8.3130 -7.6646 -7.6627 -6.7484 -6.7458 -6.2528 -6.2509 -5.2214 -5.2209 -5.1145 -5.1129 -5.0315 -5.0285 -4.8106 -4.8095 -3.4733 -3.4727 -3.3313 -3.3303 -2.7893 -2.7839 -2.7693 -2.7615 -2.3337 -2.3324 -2.0458 -2.0413 -1.9543 -1.9485 -1.7903 -1.7881 -1.5387 -1.5348 -1.4675 -1.4658 -1.2060 -1.2050 -1.1087 -1.1069 -0.9957 -0.9920 -0.9051 -0.9007 -0.3793 -0.3760 -0.1344 -0.1329 7.8539 7.8547 8.4810 8.4817 8.8196 8.8233 8.9890 8.9902 9.1505 9.1531 9.4374 9.4392 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5234-0.2039 ( 7404 PWs) bands (ev): -19.1291 -19.1289 -18.6550 -18.6545 -18.3140 -18.3133 -17.9370 -17.9361 -17.4234 -17.4225 -17.3906 -17.3896 -17.3722 -17.3708 -17.3483 -17.3469 -8.3741 -8.3731 -7.7612 -7.7595 -6.8628 -6.8605 -6.0147 -6.0125 -5.3039 -5.3020 -5.1633 -5.1628 -5.1206 -5.1183 -4.8179 -4.8170 -3.4817 -3.4813 -3.2468 -3.2460 -2.7461 -2.7446 -2.6388 -2.6365 -2.3556 -2.3530 -2.0415 -2.0395 -1.8931 -1.8849 -1.7751 -1.7694 -1.5116 -1.5095 -1.4119 -1.4092 -1.2660 -1.2642 -1.0561 -1.0515 -1.0071 -1.0035 -0.8798 -0.8707 -0.4406 -0.4353 -0.1500 -0.1476 7.2779 7.2783 8.3214 8.3225 8.9620 8.9656 9.0879 9.0923 9.2596 9.2624 9.5693 9.5734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5234 0.0708 ( 7381 PWs) bands (ev): -19.2218 -19.2217 -18.8200 -18.8199 -18.2759 -18.2757 -17.6572 -17.6562 -17.4147 -17.4141 -17.3804 -17.3792 -17.3660 -17.3640 -17.3394 -17.3387 -8.7682 -8.7677 -7.7224 -7.7217 -6.7040 -6.7030 -5.9569 -5.9557 -5.4427 -5.4402 -5.2494 -5.2470 -5.1287 -5.1279 -4.8894 -4.8875 -3.4754 -3.4738 -3.1178 -3.1170 -2.5499 -2.5469 -2.4790 -2.4755 -2.3936 -2.3920 -2.1043 -2.0998 -1.7904 -1.7868 -1.7000 -1.6937 -1.6079 -1.6022 -1.4825 -1.4788 -1.3364 -1.3328 -1.0591 -1.0550 -0.8579 -0.8549 -0.8247 -0.8208 -0.3995 -0.3949 -0.1814 -0.1754 7.0959 7.0961 7.5839 7.5843 8.7033 8.7056 9.1962 9.1985 9.3253 9.3271 9.5758 9.5780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5234-1.3025 ( 7394 PWs) bands (ev): -19.2329 -19.2327 -18.8881 -18.8878 -18.3369 -18.3366 -17.4975 -17.4972 -17.4085 -17.4077 -17.3713 -17.3702 -17.3476 -17.3456 -17.3380 -17.3360 -9.0343 -9.0341 -7.5869 -7.5865 -6.6418 -6.6392 -5.9090 -5.9065 -5.5629 -5.5586 -5.3326 -5.3295 -5.1070 -5.1068 -4.8658 -4.8633 -3.4470 -3.4452 -3.0585 -3.0572 -2.5365 -2.5331 -2.4738 -2.4723 -2.2969 -2.2951 -2.0657 -2.0561 -1.9574 -1.9477 -1.7617 -1.7588 -1.5904 -1.5832 -1.4674 -1.4600 -1.3222 -1.3194 -1.0798 -1.0781 -0.9220 -0.9182 -0.6880 -0.6854 -0.2981 -0.2876 -0.1876 -0.1770 6.9923 6.9928 7.6006 7.6016 8.4875 8.4884 9.1876 9.1891 9.2756 9.2849 9.4107 9.4197 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5234-1.0278 ( 7390 PWs) bands (ev): -19.1564 -19.1562 -18.7956 -18.7951 -18.5007 -18.5003 -17.5127 -17.5123 -17.4159 -17.4156 -17.3745 -17.3719 -17.3645 -17.3637 -17.3417 -17.3401 -9.0119 -9.0117 -7.2537 -7.2529 -6.8439 -6.8410 -6.0095 -6.0066 -5.5587 -5.5575 -5.2826 -5.2810 -5.0214 -5.0204 -4.8303 -4.8276 -3.4166 -3.4157 -3.2496 -3.2487 -2.5939 -2.5934 -2.4826 -2.4820 -2.2680 -2.2658 -2.0936 -2.0921 -1.9279 -1.9236 -1.6988 -1.6978 -1.6318 -1.6249 -1.4542 -1.4482 -1.3144 -1.3117 -1.1079 -1.1053 -1.0271 -1.0249 -0.7626 -0.7607 -0.2282 -0.2225 -0.1745 -0.1684 7.1027 7.1030 8.2368 8.2381 8.5053 8.5065 8.7468 8.7482 9.3782 9.3848 9.4861 9.4924 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5234-0.7532 ( 7399 PWs) bands (ev): -18.9826 -18.9826 -18.7216 -18.7213 -18.5842 -18.5837 -17.7312 -17.7307 -17.4317 -17.4315 -17.3837 -17.3820 -17.3693 -17.3680 -17.3525 -17.3516 -8.7073 -8.7069 -7.2561 -7.2539 -6.7646 -6.7631 -6.3411 -6.3403 -5.3440 -5.3433 -5.1491 -5.1463 -4.9808 -4.9795 -4.8352 -4.8329 -3.4320 -3.4312 -3.3826 -3.3818 -2.7636 -2.7628 -2.4425 -2.4378 -2.3903 -2.3877 -2.1803 -2.1792 -1.8018 -1.7942 -1.7248 -1.7195 -1.6043 -1.6005 -1.5267 -1.5219 -1.2999 -1.2975 -1.0427 -1.0389 -1.0186 -1.0149 -0.9408 -0.9374 -0.2625 -0.2613 -0.1551 -0.1530 7.6796 7.6799 8.4246 8.4253 8.7270 8.7299 8.8311 8.8327 9.0326 9.0338 9.5424 9.5477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3561-0.2806 ( 7389 PWs) bands (ev): -19.2024 -19.2023 -18.4710 -18.4705 -18.3143 -18.3138 -18.0419 -18.0415 -17.4318 -17.4314 -17.3926 -17.3925 -17.3721 -17.3709 -17.3493 -17.3479 -8.2062 -8.2057 -7.7196 -7.7186 -7.2057 -7.2045 -5.9042 -5.9032 -5.3110 -5.3098 -5.2365 -5.2354 -5.1243 -5.1226 -4.7265 -4.7263 -3.5143 -3.5139 -3.1723 -3.1714 -2.8495 -2.8490 -2.5611 -2.5601 -2.3677 -2.3638 -1.9120 -1.9091 -1.8892 -1.8848 -1.7343 -1.7296 -1.5503 -1.5455 -1.4814 -1.4778 -1.2947 -1.2939 -1.0433 -1.0407 -0.9433 -0.9396 -0.8250 -0.8184 -0.5607 -0.5566 -0.1629 -0.1614 6.8799 6.8801 8.8098 8.8125 8.9705 8.9727 9.0630 9.0656 9.3076 9.3100 9.5330 9.5374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3561-0.0060 ( 7397 PWs) bands (ev): -19.3021 -19.3020 -18.7077 -18.7077 -18.2034 -18.2032 -17.7563 -17.7558 -17.4270 -17.4266 -17.3844 -17.3833 -17.3678 -17.3673 -17.3365 -17.3350 -8.5749 -8.5745 -7.8429 -7.8426 -6.8975 -6.8964 -5.8674 -5.8669 -5.3860 -5.3839 -5.3233 -5.3208 -5.1836 -5.1832 -4.8207 -4.8194 -3.5228 -3.5214 -3.0422 -3.0415 -2.6072 -2.6057 -2.4855 -2.4834 -2.3263 -2.3218 -2.0055 -2.0026 -1.7621 -1.7527 -1.7194 -1.7075 -1.6168 -1.6137 -1.4347 -1.4288 -1.3769 -1.3718 -0.9914 -0.9872 -0.9138 -0.9101 -0.7364 -0.7315 -0.5609 -0.5562 -0.2005 -0.1954 6.5523 6.5523 8.2466 8.2476 8.5896 8.5913 9.2074 9.2088 9.3275 9.3289 9.5258 9.5270 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3561 0.2687 ( 7396 PWs) bands (ev): -19.2708 -19.2707 -18.8721 -18.8720 -18.2496 -18.2495 -17.5458 -17.5454 -17.4106 -17.4101 -17.3954 -17.3941 -17.3461 -17.3449 -17.3377 -17.3359 -8.9177 -8.9175 -7.7496 -7.7491 -6.5847 -6.5835 -5.9780 -5.9777 -5.4886 -5.4863 -5.3087 -5.3072 -5.1815 -5.1809 -4.8590 -4.8574 -3.4963 -3.4941 -2.9988 -2.9986 -2.5390 -2.5370 -2.3847 -2.3818 -2.3693 -2.3676 -2.0335 -2.0295 -1.8719 -1.8671 -1.7342 -1.7321 -1.6459 -1.6412 -1.5022 -1.4999 -1.3469 -1.3436 -1.0298 -1.0286 -0.7779 -0.7741 -0.7475 -0.7460 -0.4214 -0.4123 -0.1944 -0.1845 6.8281 6.8286 7.7862 7.7869 8.2150 8.2159 9.2535 9.2608 9.2907 9.3002 9.4540 9.4589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3561-1.1046 ( 7396 PWs) bands (ev): -19.1195 -19.1195 -18.8839 -18.8837 -18.4407 -18.4406 -17.5084 -17.5077 -17.4270 -17.4267 -17.3793 -17.3790 -17.3568 -17.3555 -17.3452 -17.3442 -9.0033 -9.0031 -7.4060 -7.4056 -6.5122 -6.5101 -6.2258 -6.2237 -5.5134 -5.5121 -5.2150 -5.2131 -5.1395 -5.1385 -4.7972 -4.7963 -3.4526 -3.4502 -3.2101 -3.2088 -2.5801 -2.5772 -2.5074 -2.5047 -2.3368 -2.3340 -2.0606 -2.0576 -1.9043 -1.9006 -1.6763 -1.6718 -1.5891 -1.5848 -1.5272 -1.5225 -1.3425 -1.3416 -1.0893 -1.0866 -0.9271 -0.9260 -0.7813 -0.7804 -0.3154 -0.3098 -0.1298 -0.1232 7.5484 7.5487 7.7452 7.7455 8.1364 8.1372 8.9774 8.9784 9.4065 9.4123 9.4428 9.4485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3561-0.8300 ( 7394 PWs) bands (ev): -18.8879 -18.8878 -18.7525 -18.7521 -18.6905 -18.6901 -17.6798 -17.6795 -17.4401 -17.4400 -17.3776 -17.3766 -17.3702 -17.3692 -17.3533 -17.3528 -8.7919 -8.7917 -7.0142 -7.0127 -6.7024 -6.7007 -6.5656 -6.5642 -5.3564 -5.3559 -5.1203 -5.1186 -5.0331 -5.0320 -4.7774 -4.7767 -3.4682 -3.4678 -3.3675 -3.3672 -2.7625 -2.7622 -2.4579 -2.4540 -2.4424 -2.4393 -2.1137 -2.1131 -1.7930 -1.7875 -1.7319 -1.7250 -1.6325 -1.6274 -1.4913 -1.4902 -1.3569 -1.3556 -1.0260 -1.0235 -0.9828 -0.9806 -0.9546 -0.9517 -0.2816 -0.2806 -0.1217 -0.1202 8.0444 8.0449 8.3351 8.3357 8.4324 8.4334 8.7219 8.7236 9.0126 9.0135 9.5412 9.5446 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3561-0.5553 ( 7385 PWs) bands (ev): -18.9917 -18.9917 -18.6142 -18.6140 -18.4706 -18.4704 -17.9754 -17.9752 -17.4353 -17.4350 -17.3937 -17.3935 -17.3671 -17.3670 -17.3593 -17.3591 -8.3849 -8.3846 -7.3913 -7.3906 -6.9938 -6.9931 -6.2425 -6.2420 -5.2323 -5.2320 -5.1143 -5.1140 -5.0529 -5.0520 -4.7378 -4.7375 -3.5034 -3.5032 -3.2940 -3.2935 -2.7937 -2.7925 -2.7810 -2.7793 -2.3820 -2.3818 -1.9449 -1.9436 -1.8994 -1.8970 -1.6933 -1.6904 -1.6408 -1.6381 -1.5969 -1.5951 -1.1693 -1.1680 -1.1200 -1.1187 -0.9595 -0.9580 -0.8944 -0.8937 -0.4034 -0.4026 -0.1345 -0.1343 7.6559 7.6561 8.6255 8.6268 8.8089 8.8110 8.8989 8.9014 9.2008 9.2021 9.3768 9.3776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1888-0.0827 ( 7398 PWs) bands (ev): -19.3669 -19.3669 -18.5782 -18.5781 -18.1246 -18.1241 -17.9040 -17.9033 -17.4316 -17.4311 -17.3833 -17.3826 -17.3743 -17.3737 -17.3329 -17.3316 -8.2872 -8.2866 -7.9724 -7.9718 -7.1956 -7.1947 -5.7339 -5.7330 -5.4704 -5.4692 -5.2661 -5.2642 -5.2318 -5.2302 -4.7698 -4.7688 -3.5417 -3.5408 -2.9963 -2.9956 -2.7021 -2.7012 -2.4261 -2.4252 -2.1682 -2.1641 -1.9774 -1.9738 -1.8038 -1.7978 -1.7654 -1.7588 -1.5569 -1.5535 -1.4025 -1.3991 -1.3579 -1.3523 -1.0235 -1.0208 -0.9475 -0.9440 -0.7081 -0.6992 -0.6088 -0.6002 -0.2545 -0.2510 6.1885 6.1885 8.6159 8.6172 8.8780 8.8804 9.2358 9.2368 9.4177 9.4202 9.5402 9.5433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1888 0.1919 ( 7385 PWs) bands (ev): -19.3601 -19.3601 -18.7627 -18.7627 -18.1290 -18.1288 -17.6939 -17.6935 -17.4180 -17.4169 -17.3943 -17.3923 -17.3542 -17.3536 -17.3309 -17.3294 -8.6551 -8.6549 -7.9502 -7.9498 -6.8422 -6.8411 -5.8185 -5.8178 -5.4291 -5.4270 -5.3835 -5.3824 -5.1739 -5.1728 -4.8656 -4.8634 -3.5307 -3.5290 -2.9411 -2.9403 -2.5119 -2.5106 -2.4447 -2.4440 -2.2325 -2.2311 -2.0441 -2.0412 -1.7722 -1.7644 -1.7576 -1.7476 -1.6436 -1.6401 -1.4773 -1.4727 -1.3546 -1.3514 -0.9836 -0.9824 -0.8451 -0.8441 -0.6668 -0.6611 -0.5558 -0.5485 -0.2493 -0.2417 6.3092 6.3094 8.1295 8.1305 8.5287 8.5300 9.2321 9.2355 9.2929 9.2957 9.5949 9.5975 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1888 0.4666 ( 7395 PWs) bands (ev): -19.2139 -19.2138 -18.8147 -18.8147 -18.3175 -18.3174 -17.6160 -17.6154 -17.4257 -17.4255 -17.3832 -17.3824 -17.3601 -17.3594 -17.3411 -17.3399 -8.8241 -8.8238 -7.6420 -7.6416 -6.6538 -6.6526 -6.0482 -6.0477 -5.4327 -5.4310 -5.2541 -5.2532 -5.1648 -5.1637 -4.8335 -4.8324 -3.4931 -3.4911 -3.1180 -3.1177 -2.5528 -2.5499 -2.4781 -2.4745 -2.4326 -2.4286 -2.0284 -2.0257 -1.8018 -1.7974 -1.6804 -1.6747 -1.6390 -1.6359 -1.4844 -1.4820 -1.3637 -1.3615 -1.0407 -1.0376 -0.8358 -0.8351 -0.8199 -0.8176 -0.4422 -0.4377 -0.1528 -0.1466 7.0388 7.0389 7.9308 7.9315 8.3276 8.3287 9.1375 9.1383 9.3329 9.3356 9.4987 9.4996 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1888-0.9067 ( 7402 PWs) bands (ev): -18.9741 -18.9740 -18.7331 -18.7328 -18.5849 -18.5845 -17.7266 -17.7262 -17.4378 -17.4376 -17.3775 -17.3748 -17.3716 -17.3689 -17.3517 -17.3510 -8.7279 -8.7276 -7.2354 -7.2342 -6.7035 -6.7020 -6.3836 -6.3829 -5.3475 -5.3463 -5.1041 -5.1006 -5.0783 -5.0755 -4.7949 -4.7942 -3.4730 -3.4723 -3.3416 -3.3413 -2.7497 -2.7493 -2.5240 -2.5218 -2.4425 -2.4410 -2.0856 -2.0847 -1.8264 -1.8197 -1.6794 -1.6744 -1.6454 -1.6435 -1.4603 -1.4585 -1.3368 -1.3343 -1.0448 -1.0412 -0.9812 -0.9799 -0.9067 -0.9035 -0.3674 -0.3661 -0.0965 -0.0941 7.9962 7.9972 8.1476 8.1478 8.5063 8.5075 8.8323 8.8358 9.1187 9.1205 9.4824 9.4853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1888-0.6321 ( 7385 PWs) bands (ev): -18.9917 -18.9917 -18.6142 -18.6140 -18.4706 -18.4704 -17.9754 -17.9752 -17.4353 -17.4350 -17.3937 -17.3935 -17.3671 -17.3670 -17.3593 -17.3591 -8.3848 -8.3846 -7.3913 -7.3906 -6.9938 -6.9931 -6.2425 -6.2420 -5.2323 -5.2320 -5.1143 -5.1140 -5.0529 -5.0520 -4.7378 -4.7375 -3.5034 -3.5032 -3.2940 -3.2935 -2.7937 -2.7925 -2.7810 -2.7793 -2.3820 -2.3818 -1.9449 -1.9436 -1.8994 -1.8970 -1.6933 -1.6904 -1.6408 -1.6381 -1.5969 -1.5951 -1.1693 -1.1680 -1.1200 -1.1187 -0.9595 -0.9580 -0.8944 -0.8937 -0.4034 -0.4027 -0.1345 -0.1343 7.6559 7.6561 8.6255 8.6268 8.8089 8.8110 8.8989 8.9014 9.2008 9.2021 9.3768 9.3776 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.1888-0.3574 ( 7395 PWs) bands (ev): -19.2313 -19.2313 -18.3634 -18.3627 -18.2676 -18.2669 -18.1654 -18.1650 -17.4325 -17.4321 -17.3988 -17.3987 -17.3692 -17.3686 -17.3506 -17.3499 -8.0008 -8.0003 -7.7927 -7.7919 -7.3964 -7.3954 -5.8734 -5.8729 -5.3242 -5.3233 -5.2410 -5.2404 -5.1175 -5.1159 -4.6962 -4.6962 -3.5191 -3.5190 -3.1494 -3.1490 -2.8990 -2.8988 -2.4647 -2.4632 -2.3755 -2.3727 -1.8954 -1.8926 -1.8493 -1.8485 -1.7373 -1.7342 -1.6041 -1.5986 -1.5236 -1.5186 -1.2648 -1.2641 -1.0703 -1.0687 -0.9099 -0.9079 -0.8290 -0.8239 -0.5509 -0.5477 -0.1979 -0.1973 6.7193 6.7194 9.0083 9.0109 9.0328 9.0355 9.0900 9.0921 9.2732 9.2758 9.5238 9.5279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0430-0.2303 ( 7398 PWs) bands (ev): -19.3079 -19.3079 -18.8543 -18.8543 -18.1227 -18.1227 -17.6851 -17.6851 -17.3985 -17.3985 -17.3727 -17.3727 -17.3552 -17.3552 -17.3372 -17.3372 -8.7236 -8.7236 -7.9645 -7.9645 -6.7514 -6.7514 -5.7961 -5.7961 -5.4111 -5.4111 -5.3084 -5.3084 -5.0703 -5.0703 -5.0640 -5.0640 -3.4689 -3.4689 -2.9633 -2.9633 -2.5021 -2.5021 -2.4264 -2.4264 -2.3444 -2.3444 -2.1051 -2.1051 -1.7982 -1.7982 -1.7806 -1.7806 -1.5868 -1.5868 -1.4804 -1.4804 -1.3507 -1.3507 -1.0349 -1.0349 -0.7783 -0.7783 -0.7698 -0.7698 -0.3849 -0.3849 -0.2519 -0.2519 6.7866 6.7866 7.2742 7.2742 9.0711 9.0711 9.2661 9.2661 9.4499 9.4499 9.7671 9.7671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0430 0.0444 ( 7396 PWs) bands (ev): -19.2604 -19.2603 -18.7724 -18.7722 -18.2322 -18.2319 -17.7200 -17.7190 -17.4039 -17.4029 -17.3873 -17.3849 -17.3681 -17.3667 -17.3369 -17.3354 -8.6610 -8.6604 -7.8082 -7.8075 -6.8452 -6.8443 -5.8191 -5.8173 -5.4650 -5.4622 -5.2665 -5.2651 -5.0545 -5.0510 -4.9586 -4.9566 -3.4634 -3.4633 -3.1083 -3.1076 -2.6029 -2.6017 -2.4012 -2.4004 -2.3197 -2.3149 -2.1700 -2.1647 -1.7972 -1.7929 -1.7499 -1.7419 -1.5862 -1.5762 -1.4412 -1.4317 -1.3055 -1.3017 -1.0831 -1.0783 -0.9294 -0.9239 -0.8012 -0.7961 -0.3429 -0.3399 -0.2392 -0.2364 6.8084 6.8086 7.7386 7.7392 9.0287 9.0337 9.2754 9.2809 9.3637 9.3690 9.7025 9.7064 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0430 0.3190 ( 7404 PWs) bands (ev): -19.1109 -19.1107 -18.6565 -18.6559 -18.3799 -18.3792 -17.8853 -17.8848 -17.4151 -17.4145 -17.4019 -17.3998 -17.3676 -17.3666 -17.3505 -17.3493 -8.4292 -8.4285 -7.6824 -7.6805 -6.8728 -6.8706 -6.0671 -6.0656 -5.3151 -5.3133 -5.1835 -5.1809 -4.9936 -4.9896 -4.8709 -4.8699 -3.4395 -3.4390 -3.3172 -3.3165 -2.7832 -2.7819 -2.4730 -2.4701 -2.2795 -2.2778 -2.2020 -2.2009 -1.8315 -1.8289 -1.7916 -1.7870 -1.5833 -1.5819 -1.4149 -1.4106 -1.2714 -1.2682 -1.0843 -1.0802 -1.0208 -1.0167 -0.9225 -0.9166 -0.2771 -0.2747 -0.2198 -0.2177 7.2361 7.2364 8.5159 8.5171 8.9714 8.9760 9.0918 9.0944 9.2212 9.2228 9.4839 9.4882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0430-1.0543 ( 7410 PWs) bands (ev): -18.8717 -18.8717 -18.8714 -18.8714 -18.1587 -18.1587 -18.1583 -18.1583 -17.4115 -17.4115 -17.4108 -17.4108 -17.3627 -17.3627 -17.3624 -17.3624 -8.0331 -8.0331 -8.0321 -8.0321 -6.4755 -6.4755 -6.4741 -6.4741 -5.1568 -5.1568 -5.1557 -5.1557 -4.9160 -4.9160 -4.9147 -4.9147 -3.4002 -3.4002 -3.3991 -3.3991 -2.7637 -2.7637 -2.7611 -2.7611 -2.1928 -2.1928 -2.1911 -2.1911 -1.8529 -1.8529 -1.8498 -1.8498 -1.5231 -1.5231 -1.5206 -1.5206 -1.1815 -1.1815 -1.1809 -1.1809 -0.9575 -0.9575 -0.9565 -0.9565 -0.2326 -0.2326 -0.2318 -0.2318 8.0215 8.0215 8.0223 8.0223 9.0265 9.0265 9.0297 9.0298 9.4496 9.4496 9.4516 9.4516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2103-0.0324 ( 7389 PWs) bands (ev): -19.2516 -19.2516 -18.7988 -18.7987 -18.2032 -18.2029 -17.7287 -17.7276 -17.4083 -17.4075 -17.3832 -17.3817 -17.3692 -17.3671 -17.3378 -17.3368 -8.6462 -8.6455 -7.8611 -7.8604 -6.7681 -6.7673 -5.8717 -5.8706 -5.4248 -5.4225 -5.2574 -5.2551 -5.1227 -5.1211 -4.9264 -4.9245 -3.4764 -3.4754 -3.0903 -3.0894 -2.5641 -2.5620 -2.4693 -2.4674 -2.3511 -2.3492 -2.1438 -2.1390 -1.7801 -1.7750 -1.7276 -1.7205 -1.5640 -1.5626 -1.4744 -1.4705 -1.3275 -1.3230 -1.0544 -1.0495 -0.8684 -0.8647 -0.8250 -0.8190 -0.4021 -0.3976 -0.2150 -0.2100 6.9365 6.9366 7.5850 7.5854 8.9150 8.9184 9.2745 9.2795 9.3094 9.3152 9.6646 9.6692 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2103 0.5169 ( 7403 PWs) bands (ev): -18.9386 -18.9384 -18.7803 -18.7799 -18.2800 -18.2794 -18.0626 -18.0619 -17.4218 -17.4209 -17.4003 -17.3994 -17.3658 -17.3651 -17.3601 -17.3593 -8.2348 -8.2338 -7.7929 -7.7914 -6.6475 -6.6454 -6.3248 -6.3230 -5.1972 -5.1965 -5.1164 -5.1159 -5.0100 -5.0076 -4.8363 -4.8351 -3.4533 -3.4525 -3.3490 -3.3479 -2.7774 -2.7739 -2.7657 -2.7601 -2.2924 -2.2910 -2.0840 -2.0808 -1.9312 -1.9261 -1.8073 -1.8059 -1.5370 -1.5331 -1.4846 -1.4827 -1.1879 -1.1873 -1.1456 -1.1450 -0.9886 -0.9855 -0.9252 -0.9225 -0.3170 -0.3146 -0.1698 -0.1685 7.8709 7.8717 8.3093 8.3102 8.9055 8.9089 9.0231 9.0257 9.2957 9.2982 9.4178 9.4209 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2103-0.8564 ( 7409 PWs) bands (ev): -19.0306 -19.0306 -18.6837 -18.6833 -18.5421 -18.5416 -17.7670 -17.7666 -17.4268 -17.4266 -17.3891 -17.3874 -17.3678 -17.3670 -17.3522 -17.3514 -8.6425 -8.6420 -7.3613 -7.3592 -6.8265 -6.8250 -6.2393 -6.2390 -5.3343 -5.3336 -5.1691 -5.1663 -4.9380 -4.9370 -4.8777 -4.8747 -3.4023 -3.4020 -3.3982 -3.3967 -2.7697 -2.7687 -2.4268 -2.4230 -2.3373 -2.3356 -2.2259 -2.2259 -1.7878 -1.7791 -1.7428 -1.7414 -1.6168 -1.6160 -1.5081 -1.5013 -1.2875 -1.2843 -1.0505 -1.0490 -1.0220 -1.0203 -0.9442 -0.9407 -0.2389 -0.2383 -0.1898 -0.1881 7.4878 7.4881 8.5665 8.5669 8.7603 8.7621 8.9699 8.9699 9.0292 9.0305 9.5713 9.5760 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2103-0.5817 ( 7386 PWs) bands (ev): -19.2040 -19.2039 -18.7720 -18.7715 -18.4231 -18.4227 -17.5744 -17.5737 -17.4128 -17.4122 -17.3794 -17.3767 -17.3643 -17.3633 -17.3392 -17.3376 -8.9106 -8.9102 -7.4248 -7.4241 -6.8700 -6.8682 -5.9154 -5.9130 -5.5351 -5.5331 -5.2862 -5.2841 -5.0009 -4.9998 -4.8936 -4.8904 -3.4352 -3.4343 -3.2000 -3.1991 -2.6003 -2.5995 -2.4348 -2.4331 -2.3096 -2.3075 -2.1046 -2.1014 -1.8693 -1.8649 -1.7199 -1.7168 -1.6400 -1.6318 -1.4376 -1.4308 -1.3027 -1.2994 -1.1152 -1.1115 -0.9941 -0.9910 -0.7744 -0.7716 -0.2692 -0.2634 -0.1929 -0.1865 6.9456 6.9458 8.0524 8.0534 8.7359 8.7384 8.9868 8.9881 9.4039 9.4124 9.4588 9.4674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2103-0.3071 ( 7382 PWs) bands (ev): -19.2738 -19.2737 -18.8680 -18.8678 -18.2442 -18.2439 -17.5765 -17.5763 -17.4043 -17.4035 -17.3724 -17.3715 -17.3506 -17.3492 -17.3382 -17.3369 -8.9036 -8.9034 -7.7510 -7.7508 -6.7039 -6.7024 -5.8440 -5.8425 -5.4950 -5.4886 -5.3327 -5.3280 -5.0939 -5.0930 -4.9463 -4.9434 -3.4599 -3.4586 -3.0102 -3.0094 -2.5087 -2.5071 -2.4643 -2.4635 -2.3257 -2.3247 -2.0715 -2.0638 -1.9043 -1.8984 -1.7390 -1.7283 -1.6158 -1.6037 -1.4707 -1.4629 -1.3380 -1.3359 -1.0580 -1.0566 -0.8659 -0.8626 -0.7143 -0.7106 -0.3446 -0.3362 -0.2176 -0.2091 6.8778 6.8782 7.4258 7.4265 8.7779 8.7792 9.2536 9.2614 9.3796 9.3880 9.4695 9.4747 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3776 0.4401 ( 7404 PWs) bands (ev): -18.9782 -18.9781 -18.6720 -18.6714 -18.4086 -18.4078 -18.0045 -18.0039 -17.4301 -17.4295 -17.3890 -17.3876 -17.3707 -17.3696 -17.3558 -17.3549 -8.3737 -8.3730 -7.5371 -7.5350 -6.8558 -6.8530 -6.1891 -6.1875 -5.2457 -5.2453 -5.1403 -5.1393 -5.0168 -5.0148 -4.7951 -4.7943 -3.4870 -3.4866 -3.3201 -3.3193 -2.8007 -2.7961 -2.7709 -2.7641 -2.3640 -2.3628 -2.0367 -2.0325 -1.9570 -1.9518 -1.7585 -1.7547 -1.5387 -1.5337 -1.4612 -1.4586 -1.2372 -1.2361 -1.0688 -1.0655 -0.9952 -0.9914 -0.8802 -0.8748 -0.4474 -0.4435 -0.1014 -0.1002 7.8684 7.8691 8.6452 8.6456 8.7279 8.7304 8.9479 8.9492 9.0372 9.0401 9.4976 9.4992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3776 0.7148 ( 7407 PWs) bands (ev): -18.9544 -18.9543 -18.7511 -18.7507 -18.5951 -18.5946 -17.7172 -17.7166 -17.4357 -17.4354 -17.3798 -17.3773 -17.3710 -17.3684 -17.3523 -17.3516 -8.7364 -8.7361 -7.2150 -7.2131 -6.6963 -6.6943 -6.4148 -6.4136 -5.3498 -5.3489 -5.1241 -5.1213 -5.0295 -5.0279 -4.8074 -4.8059 -3.4564 -3.4557 -3.3636 -3.3630 -2.7574 -2.7568 -2.4766 -2.4723 -2.4271 -2.4244 -2.1295 -2.1281 -1.8192 -1.8119 -1.7009 -1.6942 -1.6275 -1.6217 -1.4949 -1.4927 -1.3187 -1.3165 -1.0478 -1.0445 -0.9951 -0.9933 -0.9288 -0.9254 -0.3079 -0.3065 -0.1213 -0.1190 7.9013 7.9017 8.2239 8.2246 8.6252 8.6271 8.8039 8.8068 9.0643 9.0659 9.5111 9.5158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3776-0.6585 ( 7394 PWs) bands (ev): -19.1025 -19.1023 -18.8456 -18.8451 -18.5379 -18.5376 -17.4711 -17.4711 -17.4180 -17.4178 -17.3705 -17.3693 -17.3659 -17.3642 -17.3451 -17.3433 -9.0761 -9.0760 -7.1774 -7.1766 -6.7425 -6.7390 -6.1254 -6.1222 -5.5698 -5.5692 -5.2676 -5.2664 -5.0507 -5.0498 -4.7837 -4.7819 -3.4012 -3.4012 -3.2855 -3.2850 -2.5868 -2.5867 -2.5201 -2.5200 -2.2273 -2.2249 -2.1044 -2.1041 -1.9718 -1.9683 -1.6759 -1.6758 -1.6147 -1.6082 -1.4805 -1.4749 -1.3273 -1.3256 -1.0939 -1.0926 -1.0437 -1.0422 -0.7556 -0.7544 -0.2008 -0.2002 -0.1595 -0.1582 7.3086 7.3088 8.2519 8.2520 8.3759 8.3761 8.5526 8.5532 9.3626 9.3669 9.5180 9.5221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3776-0.3838 ( 7407 PWs) bands (ev): -19.1795 -19.1793 -18.9209 -18.9205 -18.4156 -18.4153 -17.4357 -17.4351 -17.4099 -17.4091 -17.3688 -17.3674 -17.3466 -17.3447 -17.3357 -17.3341 -9.1417 -9.1416 -7.4473 -7.4467 -6.5524 -6.5488 -6.0032 -5.9993 -5.6207 -5.6187 -5.3258 -5.3241 -5.1220 -5.1216 -4.7966 -4.7948 -3.4283 -3.4265 -3.1110 -3.1094 -2.5653 -2.5623 -2.4735 -2.4723 -2.2623 -2.2595 -2.0886 -2.0831 -1.9953 -1.9892 -1.7826 -1.7815 -1.5599 -1.5541 -1.4669 -1.4606 -1.3036 -1.3007 -1.0985 -1.0969 -0.9786 -0.9749 -0.6659 -0.6643 -0.2472 -0.2357 -0.1648 -0.1530 7.1520 7.1525 7.8177 7.8191 8.1825 8.1831 8.9506 8.9541 9.2499 9.2560 9.4565 9.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3776-0.1092 ( 7394 PWs) bands (ev): -19.1765 -19.1764 -18.8483 -18.8482 -18.3622 -18.3620 -17.5774 -17.5766 -17.4212 -17.4207 -17.3793 -17.3787 -17.3611 -17.3596 -17.3418 -17.3411 -8.8975 -8.8971 -7.5586 -7.5581 -6.6188 -6.6174 -6.0772 -6.0756 -5.4763 -5.4743 -5.2305 -5.2283 -5.1366 -5.1357 -4.8421 -4.8406 -3.4678 -3.4658 -3.1609 -3.1600 -2.5643 -2.5617 -2.4813 -2.4784 -2.3902 -2.3879 -2.0749 -2.0708 -1.8329 -1.8280 -1.6855 -1.6820 -1.6155 -1.6128 -1.5001 -1.4958 -1.3414 -1.3393 -1.0732 -1.0699 -0.8848 -0.8823 -0.8032 -0.8011 -0.3668 -0.3617 -0.1498 -0.1434 7.3061 7.3063 7.6366 7.6369 8.4302 8.4315 9.0993 9.1000 9.3622 9.3643 9.4945 9.4963 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4588-0.8240 ( 7398 PWs) bands (ev): -18.9911 -18.9911 -18.5815 -18.5815 -18.5051 -18.5051 -17.9857 -17.9857 -17.4332 -17.4332 -17.3825 -17.3825 -17.3728 -17.3728 -17.3533 -17.3533 -8.4235 -8.4235 -7.3724 -7.3724 -7.0019 -7.0019 -6.1266 -6.1266 -5.2724 -5.2724 -5.1739 -5.1739 -4.9887 -4.9887 -4.7861 -4.7861 -3.4970 -3.4970 -3.3126 -3.3126 -2.8124 -2.8124 -2.7684 -2.7684 -2.3862 -2.3862 -2.0421 -2.0421 -1.9527 -1.9527 -1.7013 -1.7013 -1.5197 -1.5197 -1.4764 -1.4764 -1.2807 -1.2807 -1.0244 -1.0244 -0.9892 -0.9892 -0.8385 -0.8385 -0.5281 -0.5281 -0.0691 -0.0691 7.9119 7.9119 8.6052 8.6052 8.8449 8.8449 8.8724 8.8724 8.9719 8.9719 9.5149 9.5149 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4588-0.5493 ( 7404 PWs) bands (ev): -19.0207 -19.0207 -18.6950 -18.6950 -18.5473 -18.5472 -17.7587 -17.7583 -17.4374 -17.4372 -17.3765 -17.3757 -17.3710 -17.3704 -17.3508 -17.3499 -8.6823 -8.6820 -7.3133 -7.3133 -6.7638 -6.7630 -6.2761 -6.2760 -5.3357 -5.3344 -5.1321 -5.1318 -5.0825 -5.0807 -4.7943 -4.7942 -3.4830 -3.4823 -3.3153 -3.3148 -2.7381 -2.7380 -2.5803 -2.5794 -2.4383 -2.4366 -2.0557 -2.0555 -1.8349 -1.8292 -1.6768 -1.6737 -1.6299 -1.6245 -1.4466 -1.4454 -1.3357 -1.3333 -1.0358 -1.0318 -0.9826 -0.9801 -0.8782 -0.8753 -0.4276 -0.4267 -0.0867 -0.0842 7.7788 7.7796 8.3522 8.3535 8.4464 8.4483 8.8813 8.8851 9.1884 9.1898 9.4635 9.4647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4588-0.2747 ( 7397 PWs) bands (ev): -19.0645 -19.0645 -18.9168 -18.9168 -18.5000 -18.5000 -17.4607 -17.4601 -17.4309 -17.4308 -17.3789 -17.3786 -17.3548 -17.3541 -17.3481 -17.3478 -9.0719 -9.0718 -7.2827 -7.2824 -6.3990 -6.3981 -6.3829 -6.3816 -5.5454 -5.5445 -5.2227 -5.2216 -5.1191 -5.1188 -4.7674 -4.7670 -3.4303 -3.4279 -3.2564 -3.2547 -2.5852 -2.5824 -2.5308 -2.5285 -2.2735 -2.2705 -2.0709 -2.0693 -1.9641 -1.9630 -1.6653 -1.6617 -1.5615 -1.5575 -1.5495 -1.5456 -1.3406 -1.3400 -1.0990 -1.0972 -0.9748 -0.9744 -0.7646 -0.7643 -0.2615 -0.2557 -0.1264 -0.1200 7.7731 7.7731 7.8414 7.8415 7.9456 7.9461 8.8309 8.8324 9.3867 9.3870 9.4883 9.4910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4588-1.6480 ( 7420 PWs) bands (ev): -19.0814 -19.0814 -18.9995 -18.9995 -18.4844 -18.4844 -17.4185 -17.4185 -17.3852 -17.3852 -17.3519 -17.3519 -17.3484 -17.3484 -17.3317 -17.3317 -9.2349 -9.2349 -7.3244 -7.3244 -6.3669 -6.3669 -6.1881 -6.1881 -5.6720 -5.6720 -5.3133 -5.3133 -5.1394 -5.1394 -4.7328 -4.7328 -3.3977 -3.3977 -3.1728 -3.1728 -2.5876 -2.5876 -2.4723 -2.4723 -2.2006 -2.2006 -2.1564 -2.1564 -2.0285 -2.0285 -1.7894 -1.7894 -1.5277 -1.5277 -1.4640 -1.4640 -1.2819 -1.2819 -1.0997 -1.0997 -1.0509 -1.0509 -0.6453 -0.6453 -0.1768 -0.1768 -0.1519 -0.1519 7.5718 7.5718 7.6228 7.6228 8.2274 8.2274 8.5421 8.5421 9.2436 9.2436 9.5176 9.5176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4748 ev ! total energy = -306.23614811 Ry Harris-Foulkes estimate = -306.23614811 Ry estimated scf accuracy < 7.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -269.42185886 Ry hartree contribution = 163.30306327 Ry xc contribution = -86.02533336 Ry ewald contribution = -114.09201915 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 26 iterations Writing output data file SiO2.save init_run : 21.22s CPU 11.13s WALL ( 1 calls) electrons : 1303.00s CPU 723.44s WALL ( 1 calls) Called by init_run: wfcinit : 20.05s CPU 10.43s WALL ( 1 calls) potinit : 0.25s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 1079.35s CPU 605.23s WALL ( 26 calls) sum_band : 215.36s CPU 113.70s WALL ( 26 calls) v_of_rho : 0.66s CPU 0.33s WALL ( 27 calls) v_h : 0.05s CPU 0.02s WALL ( 27 calls) v_xc : 0.61s CPU 0.31s WALL ( 27 calls) newd : 6.67s CPU 3.63s WALL ( 27 calls) mix_rho : 0.67s CPU 0.37s WALL ( 26 calls) Called by c_bands: init_us_2 : 2.41s CPU 1.26s WALL ( 4028 calls) cegterg : 1055.76s CPU 593.25s WALL ( 1976 calls) Called by sum_band: sum_band:bec : 34.69s CPU 17.62s WALL ( 1976 calls) addusdens : 1.79s CPU 1.15s WALL ( 26 calls) Called by *egterg: h_psi : 744.41s CPU 409.15s WALL ( 7096 calls) s_psi : 43.33s CPU 22.68s WALL ( 7096 calls) g_psi : 0.60s CPU 0.30s WALL ( 5044 calls) cdiaghg : 208.69s CPU 127.12s WALL ( 7020 calls) cegterg:over : 29.86s CPU 16.94s WALL ( 5044 calls) cegterg:upda : 18.64s CPU 10.38s WALL ( 5044 calls) cegterg:last : 5.79s CPU 3.89s WALL ( 1976 calls) cdiaghg:chol : 9.14s CPU 5.55s WALL ( 7020 calls) cdiaghg:inve : 5.32s CPU 3.33s WALL ( 7020 calls) cdiaghg:para : 10.55s CPU 6.84s WALL ( 14040 calls) Called by h_psi: h_psi:vloc : 648.07s CPU 357.91s WALL ( 7096 calls) h_psi:vnl : 95.30s CPU 50.73s WALL ( 7096 calls) add_vuspsi : 54.59s CPU 28.80s WALL ( 7096 calls) General routines calbec : 57.66s CPU 30.65s WALL ( 9072 calls) fft : 1.99s CPU 1.07s WALL ( 821 calls) ffts : 0.22s CPU 0.11s WALL ( 212 calls) fftw : 764.37s CPU 419.07s WALL ( 1820028 calls) interpolate : 0.62s CPU 0.33s WALL ( 212 calls) Parallel routines fft_scatter : 521.82s CPU 285.68s WALL ( 1821061 calls) PWSCF : 22m16.27s CPU 13m14.36s WALL This run was terminated on: 17:26:27 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=